WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₉H₁₂ClN
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-865.111179298 Hartree
Dipole Moment	2.8669 Debye
Server	short (2753779)
CPU time	177.2 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.0416786	0.06810306749
b	0.5277746	0.01760466569
c	0.4866901	0.01623423428

Molecular Orbitals

Display Range		- / 193
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.52162 Hartree
2	-	2	-14.34581 Hartree
3	-	2	-10.25061 Hartree
4	-	2	-10.24246 Hartree
5	-	2	-10.19472 Hartree
6	-	2	-10.19445 Hartree
7	-	2	-10.19324 Hartree
8	-	2	-10.19249 Hartree
9	-	2	-10.19166 Hartree
10	-	2	-10.18157 Hartree
11	-	2	-10.18100 Hartree
12	-	2	-9.43919 Hartree
13	-	2	-7.20279 Hartree
14	-	2	-7.19339 Hartree
15	-	2	-7.19327 Hartree
16	-	2	-0.87999 Hartree
17	-	2	-0.86564 Hartree
18	-	2	-0.81358 Hartree
19	-	2	-0.75694 Hartree
20	-	2	-0.73689 Hartree
21	-	2	-0.71033 Hartree
22	-	2	-0.69609 Hartree
23	-	2	-0.60630 Hartree
24	-	2	-0.60316 Hartree
25	-	2	-0.54857 Hartree
26	-	2	-0.50738 Hartree
27	-	2	-0.49199 Hartree
28	-	2	-0.46762 Hartree
29	-	2	-0.45204 Hartree
30	-	2	-0.44502 Hartree
31	-	2	-0.43967 Hartree
32	-	2	-0.42089 Hartree
33	-	2	-0.41152 Hartree
34	-	2	-0.39456 Hartree
35	-	2	-0.38108 Hartree
36	-	2	-0.37461 Hartree
37	-	2	-0.36320 Hartree
38	-	2	-0.35770 Hartree
39	-	2	-0.34357 Hartree
40	-	2	-0.33688 Hartree
41	-	2	-0.29216 Hartree
42	-	2	-0.28276 Hartree
43	-	2	-0.27602 Hartree
44	-	2	-0.24346 Hartree
45	-	2	-0.19573 Hartree
46	-	0	-0.00553 Hartree
47	-	0	0.00388 Hartree
48	-	0	0.05751 Hartree
49	-	0	0.06280 Hartree
50	-	0	0.09154 Hartree
51	-	0	0.11231 Hartree
52	-	0	0.11557 Hartree
53	-	0	0.13951 Hartree
54	-	0	0.14466 Hartree
55	-	0	0.15059 Hartree
56	-	0	0.15544 Hartree
57	-	0	0.16634 Hartree
58	-	0	0.17632 Hartree
59	-	0	0.19557 Hartree
60	-	0	0.19832 Hartree
61	-	0	0.20279 Hartree
62	-	0	0.21617 Hartree
63	-	0	0.22948 Hartree
64	-	0	0.23988 Hartree
65	-	0	0.24618 Hartree
66	-	0	0.31411 Hartree
67	-	0	0.31920 Hartree
68	-	0	0.32748 Hartree
69	-	0	0.34350 Hartree
70	-	0	0.38863 Hartree
71	-	0	0.44665 Hartree
72	-	0	0.45946 Hartree
73	-	0	0.47375 Hartree
74	-	0	0.49046 Hartree
75	-	0	0.51126 Hartree
76	-	0	0.51946 Hartree
77	-	0	0.53505 Hartree
78	-	0	0.53703 Hartree
79	-	0	0.55054 Hartree
80	-	0	0.55638 Hartree
81	-	0	0.57911 Hartree
82	-	0	0.58695 Hartree
83	-	0	0.59244 Hartree
84	-	0	0.60520 Hartree
85	-	0	0.60906 Hartree
86	-	0	0.61647 Hartree
87	-	0	0.62112 Hartree
88	-	0	0.64386 Hartree
89	-	0	0.66006 Hartree
90	-	0	0.67211 Hartree
91	-	0	0.69119 Hartree
92	-	0	0.70080 Hartree
93	-	0	0.73117 Hartree
94	-	0	0.75447 Hartree
95	-	0	0.76316 Hartree
96	-	0	0.77545 Hartree
97	-	0	0.79841 Hartree
98	-	0	0.81350 Hartree
99	-	0	0.82842 Hartree
100	-	0	0.84754 Hartree
101	-	0	0.85738 Hartree
102	-	0	0.86566 Hartree
103	-	0	0.87160 Hartree
104	-	0	0.88181 Hartree
105	-	0	0.89504 Hartree
106	-	0	0.90971 Hartree
107	-	0	0.91082 Hartree
108	-	0	0.92068 Hartree
109	-	0	0.92492 Hartree
110	-	0	0.93176 Hartree
111	-	0	0.95750 Hartree
112	-	0	0.97719 Hartree
113	-	0	0.98908 Hartree
114	-	0	0.99588 Hartree
115	-	0	1.01017 Hartree
116	-	0	1.02297 Hartree
117	-	0	1.03077 Hartree
118	-	0	1.07119 Hartree
119	-	0	1.10667 Hartree
120	-	0	1.14637 Hartree
121	-	0	1.15086 Hartree
122	-	0	1.17319 Hartree
123	-	0	1.20267 Hartree
124	-	0	1.22199 Hartree
125	-	0	1.25639 Hartree
126	-	0	1.29128 Hartree
127	-	0	1.36123 Hartree
128	-	0	1.39047 Hartree
129	-	0	1.41242 Hartree
130	-	0	1.41590 Hartree
131	-	0	1.45558 Hartree
132	-	0	1.46188 Hartree
133	-	0	1.48435 Hartree
134	-	0	1.51261 Hartree
135	-	0	1.53599 Hartree
136	-	0	1.54862 Hartree
137	-	0	1.65414 Hartree
138	-	0	1.68811 Hartree
139	-	0	1.72492 Hartree
140	-	0	1.75233 Hartree
141	-	0	1.77520 Hartree
142	-	0	1.79067 Hartree
143	-	0	1.81178 Hartree
144	-	0	1.82745 Hartree
145	-	0	1.85940 Hartree
146	-	0	1.89132 Hartree
147	-	0	1.90820 Hartree
148	-	0	1.94341 Hartree
149	-	0	1.95826 Hartree
150	-	0	1.96922 Hartree
151	-	0	1.99832 Hartree
152	-	0	2.01435 Hartree
153	-	0	2.05402 Hartree
154	-	0	2.08266 Hartree
155	-	0	2.08968 Hartree
156	-	0	2.11028 Hartree
157	-	0	2.13285 Hartree
158	-	0	2.17795 Hartree
159	-	0	2.22841 Hartree
160	-	0	2.24567 Hartree
161	-	0	2.25449 Hartree
162	-	0	2.27767 Hartree
163	-	0	2.28592 Hartree
164	-	0	2.29217 Hartree
165	-	0	2.31431 Hartree
166	-	0	2.34785 Hartree
167	-	0	2.35876 Hartree
168	-	0	2.39644 Hartree
169	-	0	2.42776 Hartree
170	-	0	2.49405 Hartree
171	-	0	2.53125 Hartree
172	-	0	2.58590 Hartree
173	-	0	2.61009 Hartree
174	-	0	2.62468 Hartree
175	-	0	2.69172 Hartree
176	-	0	2.74824 Hartree
177	-	0	2.80141 Hartree
178	-	0	2.80652 Hartree
179	-	0	2.83900 Hartree
180	-	0	2.91053 Hartree
181	-	0	3.07299 Hartree
182	-	0	3.33391 Hartree
183	-	0	3.74851 Hartree
184	-	0	4.07071 Hartree
185	-	0	4.11194 Hartree
186	-	0	4.14549 Hartree
187	-	0	4.17857 Hartree
188	-	0	4.29915 Hartree
189	-	0	4.31935 Hartree
190	-	0	4.32696 Hartree
191	-	0	4.39898 Hartree
192	-	0	4.56629 Hartree
193	-	0	4.70937 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.05498
2	C	-0.68469
3	H	0.24348
4	H	0.23640
5	H	0.24597
6	C	-0.66838
7	H	0.23835
8	H	0.23768
9	H	0.23980
10	C	-0.08739
11	C	-0.21769
12	C	-0.27262
13	C	0.17795
14	C	-0.27206
15	C	-0.20295
16	H	0.24296
17	H	0.23632
18	N	-0.90809
19	H	0.42006
20	H	0.41997
21	H	0.23535
22	H	0.24026
23	Cl	-0.04570

Natural Atomic Orbitals

Display Range		- / 193
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998884840	-10.120360471 Hartree
2	C1 Val(2S)	0.958618113	-0.263898353 Hartree
3	C1 Ryd(3S)	0.000885633	1.522880288 Hartree
4	C1 Ryd(4S)	0.000033548	4.332612213 Hartree
5	C1 Val(2p)	1.048559107	-0.119243592 Hartree
6	C1 Ryd(3p)	0.005107691	0.725459509 Hartree
7	C1 Val(2p)	1.022943582	-0.135537600 Hartree
8	C1 Ryd(3p)	0.007325512	0.878086365 Hartree
9	C1 Val(2p)	1.001219331	-0.141626785 Hartree
10	C1 Ryd(3p)	0.005117634	0.802056592 Hartree
11	C1 Ryd(3d)	0.000972668	2.096571004 Hartree
12	C1 Ryd(3d)	0.001345401	1.984828348 Hartree
13	C1 Ryd(3d)	0.001666206	2.042474909 Hartree
14	C1 Ryd(3d)	0.001164720	2.268449120 Hartree
15	C1 Ryd(3d)	0.001140908	2.223439134 Hartree
16	C2 Cor(1S)	1.999340743	-10.043978939 Hartree
17	C2 Val(2S)	1.095469429	-0.259039843 Hartree
18	C2 Ryd(3S)	0.000727502	1.369278708 Hartree
19	C2 Ryd(4S)	0.000017839	4.214283730 Hartree
20	C2 Val(2p)	1.247750731	-0.090608228 Hartree
21	C2 Ryd(3p)	0.003150082	0.840191401 Hartree
22	C2 Val(2p)	1.081996230	-0.084791215 Hartree
23	C2 Ryd(3p)	0.001893658	0.562992542 Hartree
24	C2 Val(2p)	1.248487065	-0.089239969 Hartree
25	C2 Ryd(3p)	0.002523087	0.693094309 Hartree
26	C2 Ryd(3d)	0.000418516	1.979941480 Hartree
27	C2 Ryd(3d)	0.000462474	1.965697924 Hartree
28	C2 Ryd(3d)	0.000764854	2.062313208 Hartree
29	C2 Ryd(3d)	0.000872439	2.208070226 Hartree
30	C2 Ryd(3d)	0.000813287	2.151434155 Hartree
31	H3 Val(1S)	0.755254117	0.090365396 Hartree
32	H3 Ryd(2S)	0.001265866	0.701992874 Hartree
33	H4 Val(1S)	0.762564734	0.079188551 Hartree
34	H4 Ryd(2S)	0.001037330	0.707095890 Hartree
35	H5 Val(1S)	0.752908501	0.097790689 Hartree
36	H5 Ryd(2S)	0.001119465	0.652353712 Hartree
37	C6 Cor(1S)	1.999322250	-10.044124962 Hartree
38	C6 Val(2S)	1.098173088	-0.256156166 Hartree
39	C6 Ryd(3S)	0.000732675	1.301076714 Hartree
40	C6 Ryd(4S)	0.000017089	4.217602741 Hartree
41	C6 Val(2p)	1.234714564	-0.084353305 Hartree
42	C6 Ryd(3p)	0.002244743	0.710208172 Hartree
43	C6 Val(2p)	1.236619002	-0.084709578 Hartree
44	C6 Ryd(3p)	0.002632852	0.695869741 Hartree
45	C6 Val(2p)	1.088787649	-0.081831862 Hartree
46	C6 Ryd(3p)	0.001811009	0.567590942 Hartree
47	C6 Ryd(3d)	0.000394359	1.963253520 Hartree
48	C6 Ryd(3d)	0.000436973	1.975818425 Hartree
49	C6 Ryd(3d)	0.000693306	2.082683093 Hartree
50	C6 Ryd(3d)	0.001087949	2.198574655 Hartree
51	C6 Ryd(3d)	0.000709444	2.169429491 Hartree
52	H7 Val(1S)	0.760707933	0.093262820 Hartree
53	H7 Ryd(2S)	0.000942451	0.698870529 Hartree
54	H8 Val(1S)	0.761001246	0.092888986 Hartree
55	H8 Ryd(2S)	0.001323163	0.659953389 Hartree
56	H9 Val(1S)	0.759293866	0.088717784 Hartree
57	H9 Ryd(2S)	0.000901471	0.660051112 Hartree
58	C10 Cor(1S)	1.998989536	-10.043642078 Hartree
59	C10 Val(2S)	0.879819514	-0.143594027 Hartree
60	C10 Ryd(3S)	0.001523240	1.065353056 Hartree
61	C10 Ryd(4S)	0.000040240	4.298288859 Hartree
62	C10 Val(2p)	1.046914749	-0.049030113 Hartree
63	C10 Ryd(3p)	0.005028532	1.185928274 Hartree
64	C10 Val(2p)	1.091281243	-0.050701543 Hartree
65	C10 Ryd(3p)	0.004807595	0.991336499 Hartree
66	C10 Val(2p)	1.052819482	-0.092783343 Hartree
67	C10 Ryd(3p)	0.003364463	0.750666792 Hartree
68	C10 Ryd(3d)	0.000715675	2.453390487 Hartree
69	C10 Ryd(3d)	0.000448177	1.974144768 Hartree
70	C10 Ryd(3d)	0.000522371	1.993895934 Hartree
71	C10 Ryd(3d)	0.000700722	2.377052040 Hartree
72	C10 Ryd(3d)	0.000416265	2.266999011 Hartree
73	C11 Cor(1S)	1.999068162	-10.048908373 Hartree
74	C11 Val(2S)	0.958224496	-0.168741575 Hartree
75	C11 Ryd(3S)	0.000578418	1.142259601 Hartree
76	C11 Ryd(4S)	0.000038096	4.121140865 Hartree
77	C11 Val(2p)	1.083843815	-0.041478626 Hartree
78	C11 Ryd(3p)	0.003566977	0.954738569 Hartree
79	C11 Val(2p)	1.163602956	-0.050501618 Hartree
80	C11 Ryd(3p)	0.004594819	1.017387744 Hartree
81	C11 Val(2p)	1.000760639	-0.098889718 Hartree
82	C11 Ryd(3p)	0.000563914	0.656184586 Hartree
83	C11 Ryd(3d)	0.000802464	2.355772981 Hartree
84	C11 Ryd(3d)	0.000573770	1.927500437 Hartree
85	C11 Ryd(3d)	0.000346982	1.908442531 Hartree
86	C11 Ryd(3d)	0.000672173	2.404918766 Hartree
87	C11 Ryd(3d)	0.000452513	2.249652544 Hartree
88	C12 Cor(1S)	1.999040198	-10.048884928 Hartree
89	C12 Val(2S)	0.962435659	-0.175023193 Hartree
90	C12 Ryd(3S)	0.000594931	1.211922533 Hartree
91	C12 Ryd(4S)	0.000034541	4.058784871 Hartree
92	C12 Val(2p)	1.095861345	-0.041915032 Hartree
93	C12 Ryd(3p)	0.003641254	0.851524037 Hartree
94	C12 Val(2p)	1.141210277	-0.052836001 Hartree
95	C12 Ryd(3p)	0.004235208	0.983342375 Hartree
96	C12 Val(2p)	1.062085522	-0.100875803 Hartree
97	C12 Ryd(3p)	0.000800564	0.651019113 Hartree
98	C12 Ryd(3d)	0.000851636	2.342739830 Hartree
99	C12 Ryd(3d)	0.000441922	1.914190163 Hartree
100	C12 Ryd(3d)	0.000393778	1.903475386 Hartree
101	C12 Ryd(3d)	0.000564262	2.372890019 Hartree
102	C12 Ryd(3d)	0.000429874	2.263385392 Hartree
103	C13 Cor(1S)	1.998886616	-10.109875556 Hartree
104	C13 Val(2S)	0.879234891	-0.166836411 Hartree
105	C13 Ryd(3S)	0.000549767	0.995977675 Hartree
106	C13 Ryd(4S)	0.000059016	4.194916070 Hartree
107	C13 Val(2p)	0.867384974	-0.035867045 Hartree
108	C13 Ryd(3p)	0.004989098	1.064176617 Hartree
109	C13 Val(2p)	1.079114320	-0.048689848 Hartree
110	C13 Ryd(3p)	0.006266630	0.969565025 Hartree
111	C13 Val(2p)	0.980453592	-0.099043653 Hartree
112	C13 Ryd(3p)	0.000596461	0.686485817 Hartree
113	C13 Ryd(3d)	0.000821490	2.410765591 Hartree
114	C13 Ryd(3d)	0.001464130	1.901262607 Hartree
115	C13 Ryd(3d)	0.000565577	1.968692018 Hartree
116	C13 Ryd(3d)	0.001167875	2.339963794 Hartree
117	C13 Ryd(3d)	0.000492462	2.229877049 Hartree
118	C14 Cor(1S)	1.999041199	-10.050100292 Hartree
119	C14 Val(2S)	0.964496392	-0.177044770 Hartree
120	C14 Ryd(3S)	0.000557307	1.189636643 Hartree
121	C14 Ryd(4S)	0.000035092	4.070535581 Hartree
122	C14 Val(2p)	1.085744677	-0.042418500 Hartree
123	C14 Ryd(3p)	0.003614427	0.817541962 Hartree
124	C14 Val(2p)	1.155209116	-0.054485374 Hartree
125	C14 Ryd(3p)	0.004249186	1.025967411 Hartree
126	C14 Val(2p)	1.055668635	-0.100797716 Hartree
127	C14 Ryd(3p)	0.000743088	0.643144185 Hartree
128	C14 Ryd(3d)	0.000845644	2.336038066 Hartree
129	C14 Ryd(3d)	0.000460274	1.929747486 Hartree
130	C14 Ryd(3d)	0.000370246	1.893052972 Hartree
131	C14 Ryd(3d)	0.000580216	2.368971024 Hartree
132	C14 Ryd(3d)	0.000448057	2.256565418 Hartree
133	C15 Cor(1S)	1.999069115	-10.049797683 Hartree
134	C15 Val(2S)	0.960500204	-0.169189532 Hartree
135	C15 Ryd(3S)	0.000612370	1.146004515 Hartree
136	C15 Ryd(4S)	0.000038263	4.119009928 Hartree
137	C15 Val(2p)	1.091496060	-0.041054027 Hartree
138	C15 Ryd(3p)	0.004064639	0.892943249 Hartree
139	C15 Val(2p)	1.148200478	-0.046431476 Hartree
140	C15 Ryd(3p)	0.004653678	0.978215272 Hartree
141	C15 Val(2p)	0.990839398	-0.097414609 Hartree
142	C15 Ryd(3p)	0.000646796	0.666899492 Hartree
143	C15 Ryd(3d)	0.000825912	2.338813220 Hartree
144	C15 Ryd(3d)	0.000554179	1.911776474 Hartree
145	C15 Ryd(3d)	0.000412424	1.920013328 Hartree
146	C15 Ryd(3d)	0.000622817	2.402648963 Hartree
147	C15 Ryd(3d)	0.000417205	2.251217066 Hartree
148	H16 Val(1S)	0.755954629	0.096281481 Hartree
149	H16 Ryd(2S)	0.001089022	0.614049317 Hartree
150	H17 Val(1S)	0.762768005	0.087498139 Hartree
151	H17 Ryd(2S)	0.000911507	0.573587849 Hartree
152	N18 Cor(1S)	1.999621214	-14.221593281 Hartree
153	N18 Val(2S)	1.372282992	-0.567905719 Hartree
154	N18 Ryd(3S)	0.000070401	1.428868404 Hartree
155	N18 Ryd(4S)	0.000013631	3.508924532 Hartree
156	N18 Val(2p)	1.272383872	-0.192878897 Hartree
157	N18 Ryd(3p)	0.001649845	0.813751554 Hartree
158	N18 Val(2p)	1.415407885	-0.212706809 Hartree
159	N18 Ryd(3p)	0.001219371	1.238398468 Hartree
160	N18 Val(2p)	1.841480148	-0.228666652 Hartree
161	N18 Ryd(3p)	0.001647020	0.756112314 Hartree
162	N18 Ryd(3d)	0.000776610	2.234345385 Hartree
163	N18 Ryd(3d)	0.000208219	1.869094296 Hartree
164	N18 Ryd(3d)	0.000118618	1.741668312 Hartree
165	N18 Ryd(3d)	0.000460499	2.270523351 Hartree
166	N18 Ryd(3d)	0.000746827	2.100276002 Hartree
167	H19 Val(1S)	0.579073318	0.092415402 Hartree
168	H19 Ryd(2S)	0.000861838	0.599930851 Hartree
169	H20 Val(1S)	0.579168957	0.092258184 Hartree
170	H20 Ryd(2S)	0.000859677	0.599920513 Hartree
171	H21 Val(1S)	0.763730030	0.086656517 Hartree
172	H21 Ryd(2S)	0.000915183	0.573215897 Hartree
173	H22 Val(1S)	0.758828808	0.090391614 Hartree
174	H22 Ryd(2S)	0.000913471	0.659979276 Hartree
175	Cl23 Cor(1S)	1.999999837	-100.069043367 Hartree
176	Cl23 Cor(2S)	1.999772126	-10.546597030 Hartree
177	Cl23 Val(3S)	1.828466692	-0.989397693 Hartree
178	Cl23 Ryd(4S)	0.002993409	0.581342983 Hartree
179	Cl23 Ryd(5S)	0.000005977	4.287335873 Hartree
180	Cl23 Cor(2p)	1.999974104	-7.188823556 Hartree
181	Cl23 Val(3p)	1.846133365	-0.289323173 Hartree
182	Cl23 Ryd(4p)	0.002136171	0.528663221 Hartree
183	Cl23 Cor(2p)	1.999954682	-7.190194171 Hartree
184	Cl23 Val(3p)	1.720330227	-0.281441504 Hartree
185	Cl23 Ryd(4p)	0.002603064	0.522953399 Hartree
186	Cl23 Cor(2p)	1.999945286	-7.191106275 Hartree
187	Cl23 Val(3p)	1.632111892	-0.275135777 Hartree
188	Cl23 Ryd(4p)	0.002806018	0.505066104 Hartree
189	Cl23 Ryd(3d)	0.001298116	1.013872949 Hartree
190	Cl23 Ryd(3d)	0.001696306	1.032471110 Hartree
191	Cl23 Ryd(3d)	0.002857801	1.078865128 Hartree
192	Cl23 Ryd(3d)	0.001092263	0.976741956 Hartree
193	Cl23 Ryd(3d)	0.001524179	1.059501478 Hartree

Natural Hybrid Orbitals

Display Range		- / 193
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.35%)p2.65(72.61%)d0.00(0.04%)	1.042150602	-0.143240727 Hartree
2	BD(1)C2(C1) 2s(26.97%)p2.71(72.99%)d0.00(0.04%)	0.967272838	-0.104331945 Hartree
3	BD(1)C1(C6) 1s(27.28%)p2.66(72.68%)d0.00(0.04%)	1.046331420	-0.145348666 Hartree
4	BD(1)C6(C1) 6s(27.04%)p2.70(72.92%)d0.00(0.04%)	0.962014034	-0.103112685 Hartree
5	BD(1)C1(C10) 1s(27.45%)p2.64(72.49%)d0.00(0.05%)	1.026674595	-0.123544295 Hartree
6	BD(1)C10(C1) 10s(30.88%)p2.24(69.08%)d0.00(0.04%)	0.990032645	-0.099702971 Hartree
7	BD(1)C1(Cl23) 1s(17.93%)p4.57(81.88%)d0.01(0.20%)	0.919256956	-0.234526618 Hartree
8	BD(1)Cl23(C1) 23s(18.92%)p4.26(80.65%)d0.02(0.43%)	1.114134211	-0.307084282 Hartree
9	BD(1)C2(H3) 2s(24.24%)p3.12(75.69%)d0.00(0.06%)	1.239994652	-0.135159933 Hartree
10	BD(1)H3(C2) 3s(100.00%)	0.755253070	0.091064505 Hartree
11	BD(1)C2(H4) 2s(24.31%)p3.11(75.62%)d0.00(0.07%)	1.228478140	-0.136854468 Hartree
12	BD(1)H4(C2) 4s(100.00%)	0.762563611	0.079908040 Hartree
13	BD(1)C2(H5) 2s(24.39%)p3.10(75.55%)d0.00(0.06%)	1.243169996	-0.131362491 Hartree
14	BD(1)H5(C2) 5s(100.00%)	0.752907680	0.098401184 Hartree
15	BD(1)C6(H7) 6s(24.35%)p3.10(75.58%)d0.00(0.06%)	1.234078305	-0.128518303 Hartree
16	BD(1)H7(C6) 7s(100.00%)	0.760707640	0.093626559 Hartree
17	BD(1)C6(H8) 6s(24.08%)p3.15(75.86%)d0.00(0.06%)	1.235346984	-0.128642265 Hartree
18	BD(1)H8(C6) 8s(100.00%)	0.760999474	0.093782410 Hartree
19	BD(1)C6(H9) 6s(24.47%)p3.08(75.47%)d0.00(0.06%)	1.231089958	-0.131576719 Hartree
20	BD(1)H9(C6) 9s(100.00%)	0.759293313	0.089216703 Hartree
21	BD(1)C10(C11) 10s(34.64%)p1.89(65.32%)d0.00(0.04%)	1.013561375	-0.067108854 Hartree
22	BD(1)C11(C10) 11s(34.58%)p1.89(65.38%)d0.00(0.04%)	0.983254825	-0.047608344 Hartree
23	BD(2)C10(C11) 10s(0.01%)p1.00(99.96%)d0.00(0.03%)	1.052185250	-0.094363236 Hartree
24	BD(2)C11(C10) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.997417335	-0.100590268 Hartree
25	BD(1)C10(C15) 10s(34.42%)p1.90(65.54%)d0.00(0.04%)	1.016845725	-0.068952662 Hartree
26	BD(1)C15(C10) 15s(34.86%)p1.87(65.10%)d0.00(0.04%)	0.981312462	-0.044943436 Hartree
27	BD(1)C11(C12) 11s(34.79%)p1.87(65.17%)d0.00(0.04%)	0.994872378	-0.056317050 Hartree
28	BD(1)C12(C11) 12s(35.51%)p1.82(64.46%)d0.00(0.04%)	0.993592913	-0.053421256 Hartree
29	BD(1)C11(H22) 11s(30.58%)p2.27(69.37%)d0.00(0.06%)	1.234364920	-0.139769394 Hartree
30	BD(1)H22(C11) 22s(100.00%)	0.758828189	0.090881262 Hartree
31	BD(1)C12(C13) 12s(34.40%)p1.91(65.56%)d0.00(0.05%)	0.984974399	-0.060867809 Hartree
32	BD(1)C13(C12) 13s(37.13%)p1.69(62.82%)d0.00(0.04%)	1.012379210	-0.075435323 Hartree
33	BD(2)C12(C13) 12s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.057790942	-0.103017624 Hartree
34	BD(2)C13(C12) 13s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.977177134	-0.101495915 Hartree
35	BD(1)C12(H21) 12s(30.05%)p2.33(69.90%)d0.00(0.05%)	1.229090100	-0.137693473 Hartree
36	BD(1)H21(C12) 21s(100.00%)	0.763728638	0.087377947 Hartree
37	BD(1)C13(C14) 13s(37.10%)p1.69(62.86%)d0.00(0.04%)	1.012333306	-0.075943436 Hartree
38	BD(1)C14(C13) 14s(34.41%)p1.90(65.54%)d0.00(0.05%)	0.985141214	-0.061497355 Hartree
39	BD(1)C13(N18) 13s(25.63%)p2.90(74.27%)d0.00(0.10%)	0.807277862	-0.088226825 Hartree
40	BD(1)N18(C13) 18s(37.06%)p1.70(62.90%)d0.00(0.04%)	1.207068374	-0.292581358 Hartree
41	BD(1)C14(C15) 14s(35.47%)p1.82(64.49%)d0.00(0.04%)	0.995873339	-0.056512873 Hartree
42	BD(1)C15(C14) 15s(34.75%)p1.88(65.21%)d0.00(0.04%)	0.992544063	-0.057197538 Hartree
43	BD(2)C14(C15) 14s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.053820496	-0.103054818 Hartree
44	BD(2)C15(C14) 15s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.983218347	-0.098740584 Hartree
45	BD(1)C14(H17) 14s(30.06%)p2.32(69.88%)d0.00(0.05%)	1.230172254	-0.138049837 Hartree
46	BD(1)H17(C14) 17s(100.00%)	0.762766556	0.088234730 Hartree
47	BD(1)C15(H16) 15s(30.34%)p2.29(69.60%)d0.00(0.06%)	1.237394262	-0.138259397 Hartree
48	BD(1)H16(C15) 16s(100.00%)	0.755952197	0.097247743 Hartree
49	BD(1)N18(H19) 18s(31.41%)p2.18(68.54%)d0.00(0.05%)	1.419408189	-0.336558481 Hartree
50	BD(1)H19(N18) 19s(100.00%)	0.579068550	0.094122290 Hartree
51	BD(1)N18(H20) 18s(31.42%)p2.18(68.53%)d0.00(0.05%)	1.419283173	-0.336571467 Hartree
52	BD(1)H20(N18) 20s(100.00%)	0.579164216	0.093960249 Hartree
53	CR(1)C1 s(100.00%)	1.998887618	-10.120109627 Hartree
54	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999342497	-10.043881393 Hartree
55	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999324276	-10.044006262 Hartree
56	CR(1)C10 s(100.00%)p0.00(0.00%)	1.998987931	-10.043993988 Hartree
57	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999071359	-10.049231682 Hartree
58	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999042474	-10.049306366 Hartree
59	CR(1)C13 s(100.00%)	1.998886652	-10.110264029 Hartree
60	CR(1)C14 s(100.00%)p0.00(0.00%)	1.999043391	-10.050522448 Hartree
61	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999072682	-10.050126508 Hartree
62	CR(1)N18 s(100.00%)p0.00(0.00%)	1.999622001	-14.221642676 Hartree
63	CR(1)Cl23 s(100.00%)	1.999999837	-100.069038329 Hartree
64	CR(2)Cl23 s(100.00%)p0.00(0.00%)	1.999770299	-10.547110398 Hartree
65	CR(3)Cl23 s(0.00%)p1.00(100.00%)	1.999974043	-7.188814608 Hartree
66	CR(4)Cl23 s(0.00%)p1.00(100.00%)	1.999954580	-7.190170100 Hartree
67	CR(5)Cl23 s(0.00%)p1.00(100.00%)	1.999945183	-7.191071691 Hartree
68	LP(1)N18 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.859973533	-0.229938399 Hartree
69	LP(1)Cl23 s(81.11%)p0.23(18.88%)d0.00(0.01%)	1.992465926	-0.912881217 Hartree
70	LP(2)Cl23 s(0.11%)p99.99(99.87%)d0.13(0.01%)	1.967522197	-0.298403055 Hartree
71	LP(3)Cl23 s(0.05%)p99.99(99.93%)d0.34(0.02%)	1.964840404	-0.297899238 Hartree
72	RY*(1)C1 s(0.85%)p99.99(95.28%)d4.54(3.87%)	0.007736544	0.896371132 Hartree
73	RY*(2)C1 s(1.24%)p72.33(89.65%)d7.35(9.11%)	0.005426556	0.840772872 Hartree
74	RY*(3)C1 s(3.53%)p26.35(93.06%)d0.96(3.40%)	0.005263466	0.880639483 Hartree
75	RY*(4)C1 s(7.49%)p0.47(3.53%)d11.87(88.98%)	0.001024481	1.932711857 Hartree
76	RY*(5)C1 s(0.03%)p99.99(4.29%)d99.99(95.69%)	0.000639708	2.008587890 Hartree
77	RY*(6)C1 s(5.79%)p0.40(2.30%)d15.88(91.91%)	0.000527363	2.082773924 Hartree
78	RY*(7)C1 s(0.59%)p4.98(2.93%)d99.99(96.48%)	0.000488845	2.270567254 Hartree
79	RY*(8)C1 s(3.82%)p1.15(4.40%)d24.01(91.78%)	0.000362238	1.987340808 Hartree
80	RY*(9)C1 s(77.14%)p0.06(4.86%)d0.23(17.99%)	0.000200640	1.690842368 Hartree
81	RY*(10)C1 s(99.50%)p0.00(0.05%)d0.00(0.45%)	0.000013864	4.272353028 Hartree
82	RY*(1)C2 s(1.20%)p76.86(92.52%)d5.22(6.28%)	0.002630554	0.825297901 Hartree
83	RY*(2)C2 s(0.04%)p99.99(93.94%)d99.99(6.02%)	0.002381326	0.921347007 Hartree
84	RY*(3)C2 s(55.95%)p0.73(40.96%)d0.06(3.09%)	0.000998420	1.142564091 Hartree
85	RY*(4)C2 s(12.79%)p2.90(37.16%)d3.91(50.05%)	0.000196825	1.435746380 Hartree
86	RY*(5)C2 s(32.81%)p0.70(23.08%)d1.34(44.10%)	0.000109442	1.771138736 Hartree
87	RY*(6)C2 s(0.54%)p15.57(8.46%)d99.99(91.00%)	0.000044730	1.931623448 Hartree
88	RY*(7)C2 s(2.12%)p0.50(1.07%)d45.71(96.82%)	0.000024678	2.201814009 Hartree
89	RY*(8)C2 s(2.47%)p0.15(0.36%)d39.42(97.18%)	0.000029146	2.033354054 Hartree
90	RY*(9)C2 s(0.44%)p1.05(0.47%)d99.99(99.09%)	0.000013686	1.936288210 Hartree
91	RY*(10)C2 s(91.71%)p0.02(2.14%)d0.07(6.15%)	0.000001006	3.832055883 Hartree
92	RY*(1)H3 s(100.00%)	0.001266913	0.701293765 Hartree
93	RY*(1)H4 s(100.00%)	0.001038453	0.706376401 Hartree
94	RY*(1)H5 s(100.00%)	0.001120286	0.651743217 Hartree
95	RY*(1)C6 s(0.61%)p99.99(95.97%)d5.61(3.42%)	0.002781809	0.766353711 Hartree
96	RY*(2)C6 s(0.99%)p91.36(90.74%)d8.32(8.27%)	0.002297226	0.865010262 Hartree
97	RY*(3)C6 s(61.69%)p0.58(36.04%)d0.04(2.27%)	0.001005171	1.086540471 Hartree
98	RY*(4)C6 s(8.22%)p3.13(25.70%)d8.04(66.08%)	0.000173260	1.670328379 Hartree
99	RY*(5)C6 s(17.06%)p2.03(34.61%)d2.83(48.32%)	0.000146371	1.471177733 Hartree
100	RY*(6)C6 s(14.41%)p0.90(12.96%)d5.04(72.63%)	0.000084120	1.991778588 Hartree
101	RY*(7)C6 s(1.95%)p0.59(1.15%)d49.79(96.90%)	0.000021261	2.229422968 Hartree
102	RY*(8)C6 s(94.15%)p0.02(1.76%)d0.04(4.08%)	0.000001286	3.945803890 Hartree
103	RY*(9)C6 s(0.95%)p1.17(1.11%)d99.99(97.93%)	0.000008307	1.899325737 Hartree
104	RY*(10)C6 s(0.02%)p6.14(0.11%)d99.99(99.88%)	0.000004584	1.941046117 Hartree
105	RY*(1)H7 s(100.00%)	0.000942744	0.698506790 Hartree
106	RY*(1)H8 s(100.00%)	0.001324935	0.659059965 Hartree
107	RY*(1)H9 s(100.00%)	0.000902024	0.659552193 Hartree
108	RY*(1)C10 s(1.02%)p91.95(93.67%)d5.22(5.31%)	0.005149169	1.231360538 Hartree
109	RY*(2)C10 s(0.13%)p99.99(95.24%)d36.07(4.63%)	0.004784493	1.138221283 Hartree
110	RY*(3)C10 s(1.29%)p74.60(96.15%)d1.99(2.56%)	0.003324368	0.771745294 Hartree
111	RY*(4)C10 s(96.71%)p0.02(2.40%)d0.01(0.89%)	0.001366810	1.092048235 Hartree
112	RY*(5)C10 s(0.24%)p2.04(0.49%)d99.99(99.27%)	0.000642687	1.929243286 Hartree
113	RY*(6)C10 s(0.75%)p2.33(1.74%)d99.99(97.51%)	0.000213411	2.131079330 Hartree
114	RY*(7)C10 s(0.01%)p1.00(4.97%)d19.11(95.02%)	0.000144754	2.193097855 Hartree
115	RY*(8)C10 s(2.53%)p1.93(4.88%)d36.67(92.60%)	0.000073533	2.295568731 Hartree
116	RY*(9)C10 s(36.01%)p0.01(0.52%)d1.76(63.47%)	0.000057688	3.108369510 Hartree
117	RY*(10)C10 s(61.36%)p0.00(0.04%)d0.63(38.60%)	0.000021963	3.460692267 Hartree
118	RY*(1)C11 s(0.06%)p99.99(92.98%)d99.99(6.96%)	0.004342835	1.242467674 Hartree
119	RY*(2)C11 s(0.80%)p99.99(96.70%)d3.11(2.49%)	0.002695201	0.912481315 Hartree
120	RY*(3)C11 s(0.00%)p1.00(5.37%)d17.63(94.63%)	0.000806086	1.868697323 Hartree
121	RY*(4)C11 s(2.58%)p32.61(84.24%)d5.10(13.18%)	0.000389503	0.796496561 Hartree
122	RY*(5)C11 s(95.73%)p0.03(3.26%)d0.01(1.02%)	0.000301491	1.076035896 Hartree
123	RY*(6)C11 s(5.43%)p0.33(1.80%)d17.09(92.77%)	0.000073862	2.447779307 Hartree
124	RY*(7)C11 s(52.13%)p0.01(0.35%)d0.91(47.52%)	0.000037080	3.297950876 Hartree
125	RY*(8)C11 s(0.16%)p43.49(7.08%)d99.99(92.75%)	0.000037490	2.251059501 Hartree
126	RY*(9)C11 s(0.67%)p11.99(8.05%)d99.99(91.27%)	0.000015081	1.769619895 Hartree
127	RY*(10)C11 s(42.49%)p0.01(0.28%)d1.35(57.23%)	0.000010748	3.060407107 Hartree
128	RY*(1)C12 s(0.21%)p99.99(92.86%)d33.53(6.93%)	0.004195817	1.272528965 Hartree
129	RY*(2)C12 s(0.23%)p99.99(97.78%)d8.54(1.99%)	0.002429131	0.744276932 Hartree
130	RY*(3)C12 s(0.03%)p99.99(14.67%)d99.99(85.29%)	0.000565455	1.742752230 Hartree
131	RY*(4)C12 s(0.05%)p99.99(79.75%)d99.99(20.20%)	0.000486257	0.870786607 Hartree
132	RY*(5)C12 s(96.53%)p0.00(0.20%)d0.03(3.26%)	0.000305970	1.142891209 Hartree
133	RY*(6)C12 s(3.42%)p0.62(2.12%)d27.59(94.46%)	0.000072083	2.380703641 Hartree
134	RY*(7)C12 s(64.47%)p0.00(0.32%)d0.55(35.21%)	0.000036357	3.594237782 Hartree
135	RY*(8)C12 s(0.80%)p6.61(5.30%)d99.99(93.90%)	0.000016526	1.822291269 Hartree
136	RY*(9)C12 s(6.34%)p1.07(6.76%)d13.70(86.90%)	0.000013697	2.181953531 Hartree
137	RY*(10)C12 s(27.95%)p0.01(0.36%)d2.56(71.69%)	0.000008850	2.785623122 Hartree
138	RY*(1)C13 s(0.00%)p1.00(96.42%)d0.04(3.58%)	0.006607022	1.053847521 Hartree
139	RY*(2)C13 s(4.36%)p19.73(86.12%)d2.18(9.52%)	0.004486705	1.256765699 Hartree
140	RY*(3)C13 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.001483503	1.873248578 Hartree
141	RY*(4)C13 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000680280	1.910434863 Hartree
142	RY*(5)C13 s(92.40%)p0.06(5.55%)d0.02(2.06%)	0.000230902	0.949701527 Hartree
143	RY*(6)C13 s(0.02%)p99.99(99.38%)d35.06(0.60%)	0.000168786	0.686072900 Hartree
144	RY*(7)C13 s(0.00%)p1.00(3.64%)d26.50(96.36%)	0.000141435	2.352148663 Hartree
145	RY*(8)C13 s(2.01%)p4.24(8.55%)d44.39(89.44%)	0.000128522	2.183540701 Hartree
146	RY*(9)C13 s(74.44%)p0.00(0.01%)d0.34(25.55%)	0.000059107	3.776525895 Hartree
147	RY*(10)C13 s(26.90%)p0.01(0.24%)d2.71(72.85%)	0.000006473	2.710448930 Hartree
148	RY*(1)C14 s(0.11%)p99.99(92.82%)d66.86(7.07%)	0.004100472	1.271872453 Hartree
149	RY*(2)C14 s(0.16%)p99.99(97.79%)d12.44(2.05%)	0.002456904	0.744535399 Hartree
150	RY*(3)C14 s(0.19%)p61.08(11.68%)d99.99(88.13%)	0.000577514	1.779099868 Hartree
151	RY*(4)C14 s(0.11%)p99.99(82.12%)d99.99(17.77%)	0.000442748	0.839699090 Hartree
152	RY*(5)C14 s(96.47%)p0.00(0.34%)d0.03(3.18%)	0.000287573	1.117060601 Hartree
153	RY*(6)C14 s(3.30%)p0.62(2.05%)d28.68(94.65%)	0.000073179	2.398198858 Hartree
154	RY*(7)C14 s(62.65%)p0.01(0.41%)d0.59(36.95%)	0.000036448	3.568213309 Hartree
155	RY*(8)C14 s(1.30%)p4.56(5.91%)d71.63(92.79%)	0.000015977	1.806021603 Hartree
156	RY*(9)C14 s(7.69%)p0.88(6.77%)d11.13(85.55%)	0.000013854	2.193617406 Hartree
157	RY*(10)C14 s(28.08%)p0.01(0.22%)d2.55(71.69%)	0.000008192	2.797672839 Hartree
158	RY*(1)C15 s(0.02%)p99.99(93.57%)d99.99(6.41%)	0.004679695	1.258703238 Hartree
159	RY*(2)C15 s(1.09%)p89.36(97.17%)d1.60(1.74%)	0.003042922	0.780612603 Hartree
160	RY*(3)C15 s(0.36%)p35.24(12.60%)d99.99(87.05%)	0.000786286	1.771621214 Hartree
161	RY*(4)C15 s(2.26%)p35.52(80.27%)d7.73(17.47%)	0.000413464	0.860209867 Hartree
162	RY*(5)C15 s(95.61%)p0.02(2.37%)d0.02(2.02%)	0.000304112	1.115555482 Hartree
163	RY*(6)C15 s(3.25%)p0.49(1.59%)d29.24(95.15%)	0.000080427	2.412146317 Hartree
164	RY*(7)C15 s(96.84%)p0.00(0.20%)d0.03(2.97%)	0.000026372	4.124011864 Hartree
165	RY*(8)C15 s(0.09%)p65.88(5.76%)d99.99(94.15%)	0.000023999	1.832633931 Hartree
166	RY*(9)C15 s(0.28%)p21.82(6.21%)d99.99(93.51%)	0.000030115	2.229560269 Hartree
167	RY*(10)C15 s(0.26%)p1.53(0.39%)d99.99(99.35%)	0.000024329	2.227866859 Hartree
168	RY*(1)H16 s(100.00%)	0.001091454	0.613083055 Hartree
169	RY*(1)H17 s(100.00%)	0.000912956	0.572851258 Hartree
170	RY*(1)N18 s(0.00%)p1.00(87.33%)d0.15(12.67%)	0.001372979	1.470808804 Hartree
171	RY*(2)N18 s(0.00%)p1.00(85.51%)d0.17(14.49%)	0.001159784	0.867660973 Hartree
172	RY*(3)N18 s(8.90%)p10.09(89.81%)d0.15(1.30%)	0.000107231	0.921557919 Hartree
173	RY*(4)N18 s(65.05%)p0.06(4.00%)d0.48(30.95%)	0.000036615	1.857677005 Hartree
174	RY*(5)N18 s(23.78%)p0.08(1.83%)d3.13(74.38%)	0.000025232	2.480984442 Hartree
175	RY*(6)N18 s(0.11%)p99.99(12.71%)d99.99(87.18%)	0.000007694	2.021936753 Hartree
176	RY*(7)N18 s(0.13%)p99.99(14.36%)d99.99(85.51%)	0.000003255	1.732420936 Hartree
177	RY*(8)N18 s(4.22%)p0.17(0.72%)d22.53(95.06%)	0.000008327	1.748729421 Hartree
178	RY*(9)N18 s(76.94%)p0.01(0.66%)d0.29(22.40%)	0.000005341	2.915500491 Hartree
179	RY*(10)N18 s(20.97%)p0.15(3.11%)d3.62(75.92%)	0.000005426	1.938226899 Hartree
180	RY*(1)H19 s(100.00%)	0.000866606	0.598223963 Hartree
181	RY*(1)H20 s(100.00%)	0.000864418	0.598218448 Hartree
182	RY*(1)H21 s(100.00%)	0.000916575	0.572494467 Hartree
183	RY*(1)H22 s(100.00%)	0.000914091	0.659489629 Hartree
184	RY*(1)Cl23 s(0.05%)p99.99(55.30%)d99.99(44.64%)	0.002825478	0.698179877 Hartree
185	RY*(2)Cl23 s(0.14%)p99.99(52.00%)d99.99(47.86%)	0.002709061	0.701145905 Hartree
186	RY*(3)Cl23 s(27.39%)p2.19(59.90%)d0.46(12.71%)	0.001262929	0.571710491 Hartree
187	RY*(4)Cl23 s(28.75%)p0.49(14.13%)d1.99(57.12%)	0.000109140	0.860179390 Hartree
188	RY*(5)Cl23 s(1.12%)p13.98(15.69%)d74.12(83.18%)	0.000084424	1.142266273 Hartree
189	RY*(6)Cl23 s(0.05%)p51.56(2.39%)d99.99(97.56%)	0.000051696	0.924860360 Hartree
190	RY*(7)Cl23 s(17.66%)p0.90(15.95%)d3.76(66.39%)	0.000037989	0.810003196 Hartree
191	RY*(8)Cl23 s(98.68%)p0.01(0.53%)d0.01(0.79%)	0.000000430	4.252963867 Hartree
192	RY*(9)Cl23 s(7.10%)p6.03(42.76%)d7.07(50.14%)	0.000008607	0.859573703 Hartree
193	RY*(10)Cl23 s(18.87%)p2.23(42.00%)d2.07(39.13%)	0.000005082	0.747341510 Hartree

Natural Bond Orbitals

Display Range		- / 193
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.983173115	-0.605455578 Hartree
2	BD(1)C1-C6	3, 4	1.978653820	-0.604010452 Hartree
3	BD(1)C1-C10	5, 6	1.972927565	-0.612082720 Hartree
4	BD(1)C1-Cl23	7, 8	1.980488238	-0.696233219 Hartree
5	BD(1)C2-H3	9, 10	1.988753928	-0.500176001 Hartree
6	BD(1)C2-H4	11, 12	1.982077168	-0.504633428 Hartree
7	BD(1)C2-H5	13, 14	1.989451045	-0.498864075 Hartree
8	BD(1)C6-H7	15, 16	1.988615050	-0.498543735 Hartree
9	BD(1)C6-H8	17, 18	1.988808593	-0.496980581 Hartree
10	BD(1)C6-H9	19, 20	1.982164063	-0.499923046 Hartree
11	BD(1)C10-C11	21, 22	1.976028191	-0.667152683 Hartree
12	BD(2)C10-C11	23, 24	1.676371461	-0.232884462 Hartree
13	BD(1)C10-C15	25, 26	1.977860848	-0.666908294 Hartree
14	BD(1)C11-C12	27, 28	1.976890938	-0.664857834 Hartree
15	BD(1)C11-H22	29, 30	1.981443068	-0.518785870 Hartree
16	BD(1)C12-C13	31, 32	1.979940221	-0.680781645 Hartree
17	BD(2)C12-C13	33, 34	1.643701637	-0.236722504 Hartree
18	BD(1)C12-H21	35, 36	1.982193854	-0.516414303 Hartree
19	BD(1)C13-C14	37, 38	1.980020004	-0.681581567 Hartree
20	BD(1)C13-N18	39, 40	1.992967985	-0.696529556 Hartree
21	BD(1)C14-C15	41, 42	1.977330330	-0.664505377 Hartree
22	BD(2)C14-C15	43, 44	1.705339088	-0.234962060 Hartree
23	BD(1)C14-H17	45, 46	1.982313399	-0.516547178 Hartree
24	BD(1)C15-H16	47, 48	1.982278895	-0.515656132 Hartree
25	BD(1)N18-H19	49, 50	1.994149926	-0.622258192 Hartree
26	BD(1)N18-H20	51, 52	1.994132655	-0.622313054 Hartree
27	CR(1)C1	53	1.998887618	-10.120109627 Hartree
28	CR(1)C2	54	1.999342497	-10.043881393 Hartree
29	CR(1)C6	55	1.999324276	-10.044006262 Hartree
30	CR(1)C10	56	1.998987931	-10.043993988 Hartree
31	CR(1)C11	57	1.999071359	-10.049231682 Hartree
32	CR(1)C12	58	1.999042474	-10.049306366 Hartree
33	CR(1)C13	59	1.998886652	-10.110264029 Hartree
34	CR(1)C14	60	1.999043391	-10.050522448 Hartree
35	CR(1)C15	61	1.999072682	-10.050126508 Hartree
36	CR(1)N18	62	1.999622001	-14.221642676 Hartree
37	CR(1)Cl23	63	1.999999837	-100.069038329 Hartree
38	CR(2)Cl23	64	1.999770299	-10.547110398 Hartree
39	CR(3)Cl23	65	1.999974043	-7.188814608 Hartree
40	CR(4)Cl23	66	1.999954580	-7.190170100 Hartree
41	CR(5)Cl23	67	1.999945183	-7.191071691 Hartree
42	LP(1)N18	68	1.859973533	-0.229938399 Hartree
43	LP(1)Cl23	69	1.992465926	-0.912881217 Hartree
44	LP(2)Cl23	70	1.967522197	-0.298403055 Hartree
45	LP(3)Cl23	71	1.964840404	-0.297899238 Hartree
46	RY*(1)C1	72	0.007736544	0.896371132 Hartree
47	RY*(2)C1	73	0.005426556	0.840772872 Hartree
48	RY*(3)C1	74	0.005263466	0.880639483 Hartree
49	RY*(4)C1	75	0.001024481	1.932711857 Hartree
50	RY*(5)C1	76	0.000639708	2.008587890 Hartree
51	RY*(6)C1	77	0.000527363	2.082773924 Hartree
52	RY*(7)C1	78	0.000488845	2.270567254 Hartree
53	RY*(8)C1	79	0.000362238	1.987340808 Hartree
54	RY*(9)C1	80	0.000200640	1.690842368 Hartree
55	RY*(10)C1	81	0.000013864	4.272353028 Hartree
56	RY*(1)C2	82	0.002630554	0.825297901 Hartree
57	RY*(2)C2	83	0.002381326	0.921347007 Hartree
58	RY*(3)C2	84	0.000998420	1.142564091 Hartree
59	RY*(4)C2	85	0.000196825	1.435746380 Hartree
60	RY*(5)C2	86	0.000109442	1.771138736 Hartree
61	RY*(6)C2	87	0.000044730	1.931623448 Hartree
62	RY*(7)C2	88	0.000024678	2.201814009 Hartree
63	RY*(8)C2	89	0.000029146	2.033354054 Hartree
64	RY*(9)C2	90	0.000013686	1.936288210 Hartree
65	RY*(10)C2	91	0.000001006	3.832055883 Hartree
66	RY*(1)H3	92	0.001266913	0.701293765 Hartree
67	RY*(1)H4	93	0.001038453	0.706376401 Hartree
68	RY*(1)H5	94	0.001120286	0.651743217 Hartree
69	RY*(1)C6	95	0.002781809	0.766353711 Hartree
70	RY*(2)C6	96	0.002297226	0.865010262 Hartree
71	RY*(3)C6	97	0.001005171	1.086540471 Hartree
72	RY*(4)C6	98	0.000173260	1.670328379 Hartree
73	RY*(5)C6	99	0.000146371	1.471177733 Hartree
74	RY*(6)C6	100	0.000084120	1.991778588 Hartree
75	RY*(7)C6	101	0.000021261	2.229422968 Hartree
76	RY*(8)C6	102	0.000001286	3.945803890 Hartree
77	RY*(9)C6	103	0.000008307	1.899325737 Hartree
78	RY*(10)C6	104	0.000004584	1.941046117 Hartree
79	RY*(1)H7	105	0.000942744	0.698506790 Hartree
80	RY*(1)H8	106	0.001324935	0.659059965 Hartree
81	RY*(1)H9	107	0.000902024	0.659552193 Hartree
82	RY*(1)C10	108	0.005149169	1.231360538 Hartree
83	RY*(2)C10	109	0.004784493	1.138221283 Hartree
84	RY*(3)C10	110	0.003324368	0.771745294 Hartree
85	RY*(4)C10	111	0.001366810	1.092048235 Hartree
86	RY*(5)C10	112	0.000642687	1.929243286 Hartree
87	RY*(6)C10	113	0.000213411	2.131079330 Hartree
88	RY*(7)C10	114	0.000144754	2.193097855 Hartree
89	RY*(8)C10	115	0.000073533	2.295568731 Hartree
90	RY*(9)C10	116	0.000057688	3.108369510 Hartree
91	RY*(10)C10	117	0.000021963	3.460692267 Hartree
92	RY*(1)C11	118	0.004342835	1.242467674 Hartree
93	RY*(2)C11	119	0.002695201	0.912481315 Hartree
94	RY*(3)C11	120	0.000806086	1.868697323 Hartree
95	RY*(4)C11	121	0.000389503	0.796496561 Hartree
96	RY*(5)C11	122	0.000301491	1.076035896 Hartree
97	RY*(6)C11	123	0.000073862	2.447779307 Hartree
98	RY*(7)C11	124	0.000037080	3.297950876 Hartree
99	RY*(8)C11	125	0.000037490	2.251059501 Hartree
100	RY*(9)C11	126	0.000015081	1.769619895 Hartree
101	RY*(10)C11	127	0.000010748	3.060407107 Hartree
102	RY*(1)C12	128	0.004195817	1.272528965 Hartree
103	RY*(2)C12	129	0.002429131	0.744276932 Hartree
104	RY*(3)C12	130	0.000565455	1.742752230 Hartree
105	RY*(4)C12	131	0.000486257	0.870786607 Hartree
106	RY*(5)C12	132	0.000305970	1.142891209 Hartree
107	RY*(6)C12	133	0.000072083	2.380703641 Hartree
108	RY*(7)C12	134	0.000036357	3.594237782 Hartree
109	RY*(8)C12	135	0.000016526	1.822291269 Hartree
110	RY*(9)C12	136	0.000013697	2.181953531 Hartree
111	RY*(10)C12	137	0.000008850	2.785623122 Hartree
112	RY*(1)C13	138	0.006607022	1.053847521 Hartree
113	RY*(2)C13	139	0.004486705	1.256765699 Hartree
114	RY*(3)C13	140	0.001483503	1.873248578 Hartree
115	RY*(4)C13	141	0.000680280	1.910434863 Hartree
116	RY*(5)C13	142	0.000230902	0.949701527 Hartree
117	RY*(6)C13	143	0.000168786	0.686072900 Hartree
118	RY*(7)C13	144	0.000141435	2.352148663 Hartree
119	RY*(8)C13	145	0.000128522	2.183540701 Hartree
120	RY*(9)C13	146	0.000059107	3.776525895 Hartree
121	RY*(10)C13	147	0.000006473	2.710448930 Hartree
122	RY*(1)C14	148	0.004100472	1.271872453 Hartree
123	RY*(2)C14	149	0.002456904	0.744535399 Hartree
124	RY*(3)C14	150	0.000577514	1.779099868 Hartree
125	RY*(4)C14	151	0.000442748	0.839699090 Hartree
126	RY*(5)C14	152	0.000287573	1.117060601 Hartree
127	RY*(6)C14	153	0.000073179	2.398198858 Hartree
128	RY*(7)C14	154	0.000036448	3.568213309 Hartree
129	RY*(8)C14	155	0.000015977	1.806021603 Hartree
130	RY*(9)C14	156	0.000013854	2.193617406 Hartree
131	RY*(10)C14	157	0.000008192	2.797672839 Hartree
132	RY*(1)C15	158	0.004679695	1.258703238 Hartree
133	RY*(2)C15	159	0.003042922	0.780612603 Hartree
134	RY*(3)C15	160	0.000786286	1.771621214 Hartree
135	RY*(4)C15	161	0.000413464	0.860209867 Hartree
136	RY*(5)C15	162	0.000304112	1.115555482 Hartree
137	RY*(6)C15	163	0.000080427	2.412146317 Hartree
138	RY*(7)C15	164	0.000026372	4.124011864 Hartree
139	RY*(8)C15	165	0.000023999	1.832633931 Hartree
140	RY*(9)C15	166	0.000030115	2.229560269 Hartree
141	RY*(10)C15	167	0.000024329	2.227866859 Hartree
142	RY*(1)H16	168	0.001091454	0.613083055 Hartree
143	RY*(1)H17	169	0.000912956	0.572851258 Hartree
144	RY*(1)N18	170	0.001372979	1.470808804 Hartree
145	RY*(2)N18	171	0.001159784	0.867660973 Hartree
146	RY*(3)N18	172	0.000107231	0.921557919 Hartree
147	RY*(4)N18	173	0.000036615	1.857677005 Hartree
148	RY*(5)N18	174	0.000025232	2.480984442 Hartree
149	RY*(6)N18	175	0.000007694	2.021936753 Hartree
150	RY*(7)N18	176	0.000003255	1.732420936 Hartree
151	RY*(8)N18	177	0.000008327	1.748729421 Hartree
152	RY*(9)N18	178	0.000005341	2.915500491 Hartree
153	RY*(10)N18	179	0.000005426	1.938226899 Hartree
154	RY*(1)H19	180	0.000866606	0.598223963 Hartree
155	RY*(1)H20	181	0.000864418	0.598218448 Hartree
156	RY*(1)H21	182	0.000916575	0.572494467 Hartree
157	RY*(1)H22	183	0.000914091	0.659489629 Hartree
158	RY*(1)Cl23	184	0.002825478	0.698179877 Hartree
159	RY*(2)Cl23	185	0.002709061	0.701145905 Hartree
160	RY*(3)Cl23	186	0.001262929	0.571710491 Hartree
161	RY*(4)Cl23	187	0.000109140	0.860179390 Hartree
162	RY*(5)Cl23	188	0.000084424	1.142266273 Hartree
163	RY*(6)Cl23	189	0.000051696	0.924860360 Hartree
164	RY*(7)Cl23	190	0.000037989	0.810003196 Hartree
165	RY*(8)Cl23	191	0.000000430	4.252963867 Hartree
166	RY*(9)Cl23	192	0.000008607	0.859573703 Hartree
167	RY*(10)Cl23	193	0.000005082	0.747341510 Hartree
168	BD*(1)C1-C2		0.026250324	0.357882906 Hartree
169	BD*(1)C1-C6		0.029691632	0.355549101 Hartree
170	BD*(1)C1-C10		0.043779675	0.388835453 Hartree
171	BD*(1)C1-Cl23		0.052902929	0.154622320 Hartree
172	BD*(1)C2-H3		0.006493793	0.456080573 Hartree
173	BD*(1)C2-H4		0.008964583	0.447686999 Hartree
174	BD*(1)C2-H5		0.006626631	0.465902768 Hartree
175	BD*(1)C6-H7		0.006170894	0.463651992 Hartree
176	BD*(1)C6-H8		0.007537865	0.462120726 Hartree
177	BD*(1)C6-H9		0.008219208	0.457563031 Hartree
178	BD*(1)C10-C11		0.020788008	0.552435486 Hartree
179	BD*(2)C10-C11		0.373231124	0.037930958 Hartree
180	BD*(1)C10-C15		0.020297338	0.553012196 Hartree
181	BD*(1)C11-C12		0.011574352	0.555119527 Hartree
182	BD*(1)C11-H22		0.011750040	0.469897738 Hartree
183	BD*(1)C12-C13		0.017413386	0.544478514 Hartree
184	BD*(2)C12-C13		0.391266438	0.032208965 Hartree
185	BD*(1)C12-H21		0.010624884	0.466098777 Hartree
186	BD*(1)C13-C14		0.017454515	0.544140777 Hartree
187	BD*(1)C13-N18		0.021378250	0.315721374 Hartree
188	BD*(1)C14-C15		0.011087071	0.550794965 Hartree
189	BD*(2)C14-C15		0.331699755	0.033166657 Hartree
190	BD*(1)C14-H17		0.010625409	0.466732071 Hartree
191	BD*(1)C15-H16		0.011067564	0.474644478 Hartree
192	BD*(1)N18-H19		0.004326812	0.379822000 Hartree
193	BD*(1)N18-H20		0.004314733	0.379701835 Hartree

Quote

...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519

WebMO Job Summary

609247: 4-(2-chloropropan-2-yl)aniline, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote