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	-865.110758252 Hartree
Dipole Moment	2.9031 Debye
Server	default (2750780)
CPU time	195 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.0406459	0.06806862033
b	0.5244839	0.01749489975
c	0.4895817	0.01633068768

Molecular Orbitals

Display Range		- / 193
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.52106 Hartree
2	-	2	-14.34606 Hartree
3	-	2	-10.25044 Hartree
4	-	2	-10.24276 Hartree
5	-	2	-10.19514 Hartree
6	-	2	-10.19449 Hartree
7	-	2	-10.19330 Hartree
8	-	2	-10.19275 Hartree
9	-	2	-10.19186 Hartree
10	-	2	-10.18150 Hartree
11	-	2	-10.18103 Hartree
12	-	2	-9.43864 Hartree
13	-	2	-7.20224 Hartree
14	-	2	-7.19284 Hartree
15	-	2	-7.19273 Hartree
16	-	2	-0.87976 Hartree
17	-	2	-0.86577 Hartree
18	-	2	-0.81375 Hartree
19	-	2	-0.75639 Hartree
20	-	2	-0.73768 Hartree
21	-	2	-0.71029 Hartree
22	-	2	-0.69627 Hartree
23	-	2	-0.60612 Hartree
24	-	2	-0.60357 Hartree
25	-	2	-0.54862 Hartree
26	-	2	-0.50780 Hartree
27	-	2	-0.49215 Hartree
28	-	2	-0.46846 Hartree
29	-	2	-0.45170 Hartree
30	-	2	-0.44466 Hartree
31	-	2	-0.44034 Hartree
32	-	2	-0.42188 Hartree
33	-	2	-0.41071 Hartree
34	-	2	-0.39199 Hartree
35	-	2	-0.38186 Hartree
36	-	2	-0.37555 Hartree
37	-	2	-0.36537 Hartree
38	-	2	-0.35785 Hartree
39	-	2	-0.34395 Hartree
40	-	2	-0.33510 Hartree
41	-	2	-0.29181 Hartree
42	-	2	-0.28258 Hartree
43	-	2	-0.27581 Hartree
44	-	2	-0.24374 Hartree
45	-	2	-0.19601 Hartree
46	-	0	-0.00566 Hartree
47	-	0	0.00298 Hartree
48	-	0	0.05736 Hartree
49	-	0	0.06439 Hartree
50	-	0	0.09039 Hartree
51	-	0	0.11235 Hartree
52	-	0	0.11474 Hartree
53	-	0	0.13841 Hartree
54	-	0	0.14201 Hartree
55	-	0	0.15080 Hartree
56	-	0	0.15474 Hartree
57	-	0	0.16564 Hartree
58	-	0	0.18081 Hartree
59	-	0	0.19541 Hartree
60	-	0	0.19743 Hartree
61	-	0	0.20503 Hartree
62	-	0	0.22047 Hartree
63	-	0	0.22667 Hartree
64	-	0	0.24162 Hartree
65	-	0	0.25288 Hartree
66	-	0	0.31488 Hartree
67	-	0	0.31919 Hartree
68	-	0	0.32927 Hartree
69	-	0	0.34388 Hartree
70	-	0	0.38626 Hartree
71	-	0	0.44797 Hartree
72	-	0	0.45921 Hartree
73	-	0	0.46993 Hartree
74	-	0	0.48786 Hartree
75	-	0	0.51193 Hartree
76	-	0	0.51998 Hartree
77	-	0	0.53600 Hartree
78	-	0	0.53756 Hartree
79	-	0	0.55318 Hartree
80	-	0	0.55591 Hartree
81	-	0	0.57994 Hartree
82	-	0	0.58678 Hartree
83	-	0	0.59252 Hartree
84	-	0	0.60375 Hartree
85	-	0	0.60940 Hartree
86	-	0	0.61472 Hartree
87	-	0	0.62042 Hartree
88	-	0	0.64403 Hartree
89	-	0	0.65991 Hartree
90	-	0	0.66894 Hartree
91	-	0	0.69482 Hartree
92	-	0	0.69840 Hartree
93	-	0	0.72930 Hartree
94	-	0	0.75591 Hartree
95	-	0	0.76577 Hartree
96	-	0	0.77376 Hartree
97	-	0	0.79618 Hartree
98	-	0	0.81302 Hartree
99	-	0	0.82846 Hartree
100	-	0	0.84809 Hartree
101	-	0	0.85706 Hartree
102	-	0	0.86515 Hartree
103	-	0	0.87092 Hartree
104	-	0	0.88640 Hartree
105	-	0	0.89783 Hartree
106	-	0	0.90426 Hartree
107	-	0	0.90552 Hartree
108	-	0	0.92220 Hartree
109	-	0	0.92637 Hartree
110	-	0	0.93638 Hartree
111	-	0	0.95318 Hartree
112	-	0	0.97827 Hartree
113	-	0	0.99043 Hartree
114	-	0	1.00051 Hartree
115	-	0	1.01503 Hartree
116	-	0	1.02429 Hartree
117	-	0	1.03036 Hartree
118	-	0	1.07319 Hartree
119	-	0	1.11087 Hartree
120	-	0	1.14578 Hartree
121	-	0	1.15239 Hartree
122	-	0	1.18314 Hartree
123	-	0	1.20570 Hartree
124	-	0	1.22401 Hartree
125	-	0	1.24834 Hartree
126	-	0	1.28724 Hartree
127	-	0	1.35990 Hartree
128	-	0	1.38034 Hartree
129	-	0	1.41323 Hartree
130	-	0	1.41457 Hartree
131	-	0	1.45087 Hartree
132	-	0	1.46135 Hartree
133	-	0	1.48826 Hartree
134	-	0	1.51166 Hartree
135	-	0	1.53323 Hartree
136	-	0	1.54280 Hartree
137	-	0	1.65135 Hartree
138	-	0	1.68805 Hartree
139	-	0	1.72428 Hartree
140	-	0	1.75219 Hartree
141	-	0	1.77254 Hartree
142	-	0	1.79298 Hartree
143	-	0	1.81071 Hartree
144	-	0	1.82881 Hartree
145	-	0	1.85713 Hartree
146	-	0	1.89211 Hartree
147	-	0	1.90828 Hartree
148	-	0	1.94274 Hartree
149	-	0	1.95779 Hartree
150	-	0	1.97060 Hartree
151	-	0	1.99444 Hartree
152	-	0	2.01259 Hartree
153	-	0	2.05911 Hartree
154	-	0	2.08245 Hartree
155	-	0	2.08934 Hartree
156	-	0	2.11493 Hartree
157	-	0	2.13200 Hartree
158	-	0	2.17843 Hartree
159	-	0	2.22604 Hartree
160	-	0	2.24512 Hartree
161	-	0	2.25604 Hartree
162	-	0	2.27855 Hartree
163	-	0	2.28688 Hartree
164	-	0	2.29011 Hartree
165	-	0	2.31429 Hartree
166	-	0	2.34789 Hartree
167	-	0	2.35929 Hartree
168	-	0	2.39120 Hartree
169	-	0	2.42720 Hartree
170	-	0	2.49408 Hartree
171	-	0	2.53148 Hartree
172	-	0	2.58827 Hartree
173	-	0	2.60912 Hartree
174	-	0	2.62355 Hartree
175	-	0	2.68751 Hartree
176	-	0	2.74771 Hartree
177	-	0	2.80134 Hartree
178	-	0	2.80632 Hartree
179	-	0	2.84080 Hartree
180	-	0	2.90917 Hartree
181	-	0	3.07382 Hartree
182	-	0	3.33381 Hartree
183	-	0	3.74829 Hartree
184	-	0	4.07075 Hartree
185	-	0	4.11217 Hartree
186	-	0	4.14532 Hartree
187	-	0	4.17865 Hartree
188	-	0	4.29934 Hartree
189	-	0	4.31505 Hartree
190	-	0	4.32792 Hartree
191	-	0	4.39462 Hartree
192	-	0	4.56475 Hartree
193	-	0	4.71055 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.05558
2	C	-0.66871
3	H	0.23668
4	H	0.23851
5	H	0.24012
6	C	-0.68326
7	H	0.24048
8	H	0.23847
9	H	0.24562
10	C	-0.08736
11	C	-0.21532
12	C	-0.27233
13	C	0.17825
14	C	-0.27203
15	C	-0.20225
16	H	0.24059
17	H	0.23627
18	N	-0.90792
19	H	0.42008
20	H	0.42010
21	H	0.23544
22	H	0.24002
23	Cl	-0.04588

Natural Atomic Orbitals

Display Range		- / 193
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998885674	-10.120172406 Hartree
2	C1 Val(2S)	0.958492926	-0.263333150 Hartree
3	C1 Ryd(3S)	0.000888801	1.530562380 Hartree
4	C1 Ryd(4S)	0.000033253	4.330092928 Hartree
5	C1 Val(2p)	1.048597682	-0.119039632 Hartree
6	C1 Ryd(3p)	0.005125340	0.724793896 Hartree
7	C1 Val(2p)	1.044117124	-0.129626397 Hartree
8	C1 Ryd(3p)	0.007343307	0.862985516 Hartree
9	C1 Val(2p)	0.980747443	-0.147339705 Hartree
10	C1 Ryd(3p)	0.005052533	0.814357950 Hartree
11	C1 Ryd(3d)	0.000877626	2.100584482 Hartree
12	C1 Ryd(3d)	0.001449937	1.982105821 Hartree
13	C1 Ryd(3d)	0.001563186	2.061406076 Hartree
14	C1 Ryd(3d)	0.001124691	2.278481733 Hartree
15	C1 Ryd(3d)	0.001283345	2.192273388 Hartree
16	C2 Cor(1S)	1.999325120	-10.043998501 Hartree
17	C2 Val(2S)	1.097179839	-0.255988782 Hartree
18	C2 Ryd(3S)	0.000714562	1.299860347 Hartree
19	C2 Ryd(4S)	0.000017408	4.216890618 Hartree
20	C2 Val(2p)	1.235965820	-0.084993946 Hartree
21	C2 Ryd(3p)	0.002319911	0.719732327 Hartree
22	C2 Val(2p)	1.218103502	-0.083956385 Hartree
23	C2 Ryd(3p)	0.002515222	0.687419614 Hartree
24	C2 Val(2p)	1.107336285	-0.082829297 Hartree
25	C2 Ryd(3p)	0.001913772	0.575416565 Hartree
26	C2 Ryd(3d)	0.000367126	1.959684229 Hartree
27	C2 Ryd(3d)	0.000465433	1.982287900 Hartree
28	C2 Ryd(3d)	0.000635660	2.082425951 Hartree
29	C2 Ryd(3d)	0.001104432	2.207294452 Hartree
30	C2 Ryd(3d)	0.000744278	2.160644213 Hartree
31	H3 Val(1S)	0.762404645	0.092221012 Hartree
32	H3 Ryd(2S)	0.000911767	0.711212621 Hartree
33	H4 Val(1S)	0.760171492	0.093297493 Hartree
34	H4 Ryd(2S)	0.001313646	0.659228032 Hartree
35	H5 Val(1S)	0.758968559	0.088830481 Hartree
36	H5 Ryd(2S)	0.000906766	0.659881581 Hartree
37	C6 Cor(1S)	1.999340013	-10.043918723 Hartree
38	C6 Val(2S)	1.095304366	-0.258722897 Hartree
39	C6 Ryd(3S)	0.000727707	1.364229556 Hartree
40	C6 Ryd(4S)	0.000017858	4.213639122 Hartree
41	C6 Val(2p)	1.247288326	-0.090303039 Hartree
42	C6 Ryd(3p)	0.003112365	0.834604454 Hartree
43	C6 Val(2p)	1.079247094	-0.084422266 Hartree
44	C6 Ryd(3p)	0.001875151	0.565246100 Hartree
45	C6 Val(2p)	1.250490727	-0.089028230 Hartree
46	C6 Ryd(3p)	0.002528551	0.689867864 Hartree
47	C6 Ryd(3d)	0.000388230	1.973424942 Hartree
48	C6 Ryd(3d)	0.000487296	1.972135312 Hartree
49	C6 Ryd(3d)	0.000795880	2.070626545 Hartree
50	C6 Ryd(3d)	0.000893345	2.212432078 Hartree
51	C6 Ryd(3d)	0.000765945	2.138478880 Hartree
52	H7 Val(1S)	0.758287768	0.088409426 Hartree
53	H7 Ryd(2S)	0.001235498	0.716101050 Hartree
54	H8 Val(1S)	0.760493747	0.081815631 Hartree
55	H8 Ryd(2S)	0.001040092	0.692361426 Hartree
56	H9 Val(1S)	0.753250812	0.097626689 Hartree
57	H9 Ryd(2S)	0.001133821	0.652641916 Hartree
58	C10 Cor(1S)	1.998989874	-10.043712657 Hartree
59	C10 Val(2S)	0.879496981	-0.143570787 Hartree
60	C10 Ryd(3S)	0.001493305	1.053403030 Hartree
61	C10 Ryd(4S)	0.000040073	4.292832313 Hartree
62	C10 Val(2p)	1.047176066	-0.049122325 Hartree
63	C10 Ryd(3p)	0.005009018	1.183913023 Hartree
64	C10 Val(2p)	1.091049401	-0.050324968 Hartree
65	C10 Ryd(3p)	0.004787095	0.993865387 Hartree
66	C10 Val(2p)	1.053214513	-0.093237608 Hartree
67	C10 Ryd(3p)	0.003303008	0.746574840 Hartree
68	C10 Ryd(3d)	0.000726013	2.458242769 Hartree
69	C10 Ryd(3d)	0.000434430	1.973795373 Hartree
70	C10 Ryd(3d)	0.000526281	1.985946220 Hartree
71	C10 Ryd(3d)	0.000699055	2.379416008 Hartree
72	C10 Ryd(3d)	0.000412616	2.272385665 Hartree
73	C11 Cor(1S)	1.999069415	-10.048934485 Hartree
74	C11 Val(2S)	0.958205265	-0.168621824 Hartree
75	C11 Ryd(3S)	0.000585711	1.139134665 Hartree
76	C11 Ryd(4S)	0.000038657	4.124228288 Hartree
77	C11 Val(2p)	1.084572601	-0.041617323 Hartree
78	C11 Ryd(3p)	0.003560595	0.950309593 Hartree
79	C11 Val(2p)	1.163539879	-0.049636430 Hartree
80	C11 Ryd(3p)	0.004612408	1.018307225 Hartree
81	C11 Val(2p)	0.997726410	-0.099019234 Hartree
82	C11 Ryd(3p)	0.000564179	0.655887174 Hartree
83	C11 Ryd(3d)	0.000808993	2.354786989 Hartree
84	C11 Ryd(3d)	0.000565945	1.925876545 Hartree
85	C11 Ryd(3d)	0.000343466	1.900222927 Hartree
86	C11 Ryd(3d)	0.000669761	2.408016769 Hartree
87	C11 Ryd(3d)	0.000455615	2.256081631 Hartree
88	C12 Cor(1S)	1.999040495	-10.049120121 Hartree
89	C12 Val(2S)	0.962631026	-0.175311708 Hartree
90	C12 Ryd(3S)	0.000590199	1.211707940 Hartree
91	C12 Ryd(4S)	0.000034467	4.057830917 Hartree
92	C12 Val(2p)	1.094672463	-0.042039459 Hartree
93	C12 Ryd(3p)	0.003634799	0.846903275 Hartree
94	C12 Val(2p)	1.143092665	-0.052832724 Hartree
95	C12 Ryd(3p)	0.004260417	0.989796566 Hartree
96	C12 Val(2p)	1.060914273	-0.101289730 Hartree
97	C12 Ryd(3p)	0.000771353	0.648803119 Hartree
98	C12 Ryd(3d)	0.000853808	2.344569180 Hartree
99	C12 Ryd(3d)	0.000440025	1.913560914 Hartree
100	C12 Ryd(3d)	0.000388840	1.892142567 Hartree
101	C12 Ryd(3d)	0.000567698	2.375057188 Hartree
102	C12 Ryd(3d)	0.000432505	2.269540459 Hartree
103	C13 Cor(1S)	1.998886545	-10.110171608 Hartree
104	C13 Val(2S)	0.879272739	-0.167119859 Hartree
105	C13 Ryd(3S)	0.000549404	0.995773389 Hartree
106	C13 Ryd(4S)	0.000059017	4.194567504 Hartree
107	C13 Val(2p)	0.867297612	-0.036149759 Hartree
108	C13 Ryd(3p)	0.004983041	1.063792588 Hartree
109	C13 Val(2p)	1.080022893	-0.048642048 Hartree
110	C13 Ryd(3p)	0.006304521	0.971023373 Hartree
111	C13 Val(2p)	0.979301844	-0.099558873 Hartree
112	C13 Ryd(3p)	0.000561676	0.684687670 Hartree
113	C13 Ryd(3d)	0.000815855	2.413833107 Hartree
114	C13 Ryd(3d)	0.001467843	1.898536693 Hartree
115	C13 Ryd(3d)	0.000566927	1.959305321 Hartree
116	C13 Ryd(3d)	0.001170588	2.342264513 Hartree
117	C13 Ryd(3d)	0.000491108	2.235399753 Hartree
118	C14 Cor(1S)	1.999041365	-10.050348023 Hartree
119	C14 Val(2S)	0.964346809	-0.177200923 Hartree
120	C14 Ryd(3S)	0.000558300	1.191502900 Hartree
121	C14 Ryd(4S)	0.000034833	4.068017959 Hartree
122	C14 Val(2p)	1.086920104	-0.042774325 Hartree
123	C14 Ryd(3p)	0.003614173	0.820835382 Hartree
124	C14 Val(2p)	1.154567558	-0.054369002 Hartree
125	C14 Ryd(3p)	0.004271888	1.024274047 Hartree
126	C14 Val(2p)	1.055240600	-0.101326037 Hartree
127	C14 Ryd(3p)	0.000729979	0.640794110 Hartree
128	C14 Ryd(3d)	0.000850362	2.338313698 Hartree
129	C14 Ryd(3d)	0.000455154	1.926631442 Hartree
130	C14 Ryd(3d)	0.000366165	1.884643191 Hartree
131	C14 Ryd(3d)	0.000579327	2.370940778 Hartree
132	C14 Ryd(3d)	0.000451850	2.262777193 Hartree
133	C15 Cor(1S)	1.999069997	-10.050175996 Hartree
134	C15 Val(2S)	0.959716888	-0.169184786 Hartree
135	C15 Ryd(3S)	0.000618873	1.138185240 Hartree
136	C15 Ryd(4S)	0.000039145	4.126826245 Hartree
137	C15 Val(2p)	1.089961407	-0.041465148 Hartree
138	C15 Ryd(3p)	0.003922636	0.889959571 Hartree
139	C15 Val(2p)	1.149761171	-0.046419729 Hartree
140	C15 Ryd(3p)	0.004665158	0.988455534 Hartree
141	C15 Val(2p)	0.991013034	-0.098211394 Hartree
142	C15 Ryd(3p)	0.000648385	0.665894568 Hartree
143	C15 Ryd(3d)	0.000824208	2.341164245 Hartree
144	C15 Ryd(3d)	0.000553991	1.911262197 Hartree
145	C15 Ryd(3d)	0.000403200	1.908466747 Hartree
146	C15 Ryd(3d)	0.000628862	2.406809252 Hartree
147	C15 Ryd(3d)	0.000420378	2.256272403 Hartree
148	H16 Val(1S)	0.758416257	0.094871727 Hartree
149	H16 Ryd(2S)	0.000997462	0.624219640 Hartree
150	H17 Val(1S)	0.762820044	0.087154136 Hartree
151	H17 Ryd(2S)	0.000912586	0.573181822 Hartree
152	N18 Cor(1S)	1.999621194	-14.221845060 Hartree
153	N18 Val(2S)	1.372322521	-0.568154053 Hartree
154	N18 Ryd(3S)	0.000070499	1.429292564 Hartree
155	N18 Ryd(4S)	0.000013689	3.508207811 Hartree
156	N18 Val(2p)	1.272661172	-0.193117553 Hartree
157	N18 Ryd(3p)	0.001649886	0.813110933 Hartree
158	N18 Val(2p)	1.412899796	-0.212868045 Hartree
159	N18 Ryd(3p)	0.001217006	1.241773565 Hartree
160	N18 Val(2p)	1.843500792	-0.228956696 Hartree
161	N18 Ryd(3p)	0.001648305	0.752761822 Hartree
162	N18 Ryd(3d)	0.000781128	2.235907328 Hartree
163	N18 Ryd(3d)	0.000205535	1.867784335 Hartree
164	N18 Ryd(3d)	0.000100587	1.732702719 Hartree
165	N18 Ryd(3d)	0.000462759	2.272385376 Hartree
166	N18 Ryd(3d)	0.000760753	2.105977209 Hartree
167	H19 Val(1S)	0.579058009	0.092138896 Hartree
168	H19 Ryd(2S)	0.000858950	0.599743611 Hartree
169	H20 Val(1S)	0.579034523	0.092226112 Hartree
170	H20 Ryd(2S)	0.000861492	0.599725135 Hartree
171	H21 Val(1S)	0.763644356	0.086631786 Hartree
172	H21 Ryd(2S)	0.000915107	0.573077689 Hartree
173	H22 Val(1S)	0.759074169	0.090972500 Hartree
174	H22 Ryd(2S)	0.000905975	0.660293243 Hartree
175	Cl23 Cor(1S)	1.999999841	-100.065435930 Hartree
176	Cl23 Cor(2S)	1.999770690	-10.549057501 Hartree
177	Cl23 Val(3S)	1.828781475	-0.988938164 Hartree
178	Cl23 Ryd(4S)	0.003001480	0.580271296 Hartree
179	Cl23 Ryd(5S)	0.000006132	4.286440126 Hartree
180	Cl23 Cor(2p)	1.999974000	-7.188290215 Hartree
181	Cl23 Val(3p)	1.846243584	-0.288740550 Hartree
182	Cl23 Ryd(4p)	0.002166458	0.524287546 Hartree
183	Cl23 Cor(2p)	1.999966659	-7.188810993 Hartree
184	Cl23 Val(3p)	1.803496893	-0.286465702 Hartree
185	Cl23 Ryd(4p)	0.002386421	0.524819646 Hartree
186	Cl23 Cor(2p)	1.999933163	-7.191440791 Hartree
187	Cl23 Val(3p)	1.548675934	-0.268919026 Hartree
188	Cl23 Ryd(4p)	0.003010597	0.502145367 Hartree
189	Cl23 Ryd(3d)	0.000928431	0.989356021 Hartree
190	Cl23 Ryd(3d)	0.002046747	1.053172051 Hartree
191	Cl23 Ryd(3d)	0.002615110	1.072948606 Hartree
192	Cl23 Ryd(3d)	0.000838693	0.962108532 Hartree
193	Cl23 Ryd(3d)	0.002041363	1.080659214 Hartree

Natural Hybrid Orbitals

Display Range		- / 193
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.31%)p2.66(72.65%)d0.00(0.04%)	1.045844029	-0.145009725 Hartree
2	BD(1)C2(C1) 2s(26.99%)p2.70(72.97%)d0.00(0.04%)	0.962715430	-0.103271197 Hartree
3	BD(1)C1(C6) 1s(27.36%)p2.65(72.60%)d0.00(0.04%)	1.042302110	-0.143104142 Hartree
4	BD(1)C6(C1) 6s(26.96%)p2.71(73.00%)d0.00(0.04%)	0.967221136	-0.104237593 Hartree
5	BD(1)C1(C10) 1s(27.45%)p2.64(72.50%)d0.00(0.05%)	1.026408025	-0.123275157 Hartree
6	BD(1)C10(C1) 10s(30.89%)p2.24(69.07%)d0.00(0.04%)	0.990220037	-0.099716286 Hartree
7	BD(1)C1(Cl23) 1s(17.90%)p4.57(81.90%)d0.01(0.20%)	0.920431751	-0.234270861 Hartree
8	BD(1)Cl23(C1) 23s(18.89%)p4.27(80.67%)d0.02(0.43%)	1.114516737	-0.306380327 Hartree
9	BD(1)C2(H3) 2s(24.38%)p3.10(75.56%)d0.00(0.06%)	1.232422349	-0.128524322 Hartree
10	BD(1)H3(C2) 3s(100.00%)	0.762404373	0.092570014 Hartree
11	BD(1)C2(H4) 2s(24.13%)p3.14(75.81%)d0.00(0.06%)	1.236152303	-0.128991274 Hartree
12	BD(1)H4(C2) 4s(100.00%)	0.760169823	0.094164885 Hartree
13	BD(1)C2(H5) 2s(24.44%)p3.09(75.50%)d0.00(0.06%)	1.231580116	-0.131827609 Hartree
14	BD(1)H5(C2) 5s(100.00%)	0.758967977	0.089343019 Hartree
15	BD(1)C6(H7) 6s(24.29%)p3.11(75.65%)d0.00(0.06%)	1.236668906	-0.134784903 Hartree
16	BD(1)H7(C6) 7s(100.00%)	0.758286805	0.089075729 Hartree
17	BD(1)C6(H8) 6s(24.28%)p3.12(75.66%)d0.00(0.07%)	1.230743629	-0.136350407 Hartree
18	BD(1)H8(C6) 8s(100.00%)	0.760492654	0.082526204 Hartree
19	BD(1)C6(H9) 6s(24.39%)p3.10(75.55%)d0.00(0.06%)	1.242852346	-0.131216920 Hartree
20	BD(1)H9(C6) 9s(100.00%)	0.753249945	0.098254040 Hartree
21	BD(1)C10(C11) 10s(34.62%)p1.89(65.34%)d0.00(0.04%)	1.013666518	-0.067132941 Hartree
22	BD(1)C11(C10) 11s(34.59%)p1.89(65.37%)d0.00(0.04%)	0.983409375	-0.047430915 Hartree
23	BD(2)C10(C11) 10s(0.01%)p99.99(99.96%)d2.32(0.03%)	1.052593265	-0.094535500 Hartree
24	BD(2)C11(C10) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.995250080	-0.100372045 Hartree
25	BD(1)C10(C15) 10s(34.43%)p1.90(65.53%)d0.00(0.04%)	1.016235367	-0.068884444 Hartree
26	BD(1)C15(C10) 15s(34.85%)p1.87(65.11%)d0.00(0.04%)	0.981944857	-0.045525037 Hartree
27	BD(1)C11(C12) 11s(34.78%)p1.87(65.19%)d0.00(0.04%)	0.994586788	-0.056368610 Hartree
28	BD(1)C12(C11) 12s(35.51%)p1.82(64.45%)d0.00(0.04%)	0.993893919	-0.053757648 Hartree
29	BD(1)C11(H22) 11s(30.58%)p2.27(69.36%)d0.00(0.06%)	1.234266623	-0.139431231 Hartree
30	BD(1)H22(C11) 22s(100.00%)	0.759073486	0.091485307 Hartree
31	BD(1)C12(C13) 12s(34.39%)p1.91(65.56%)d0.00(0.05%)	0.984880864	-0.061065854 Hartree
32	BD(1)C13(C12) 13s(37.13%)p1.69(62.82%)d0.00(0.04%)	1.012484277	-0.075734421 Hartree
33	BD(2)C12(C13) 12s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.057168873	-0.103146841 Hartree
34	BD(2)C13(C12) 13s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.976823006	-0.101734389 Hartree
35	BD(1)C12(H21) 12s(30.05%)p2.33(69.89%)d0.00(0.05%)	1.229221088	-0.137860847 Hartree
36	BD(1)H21(C12) 21s(100.00%)	0.763642950	0.087356671 Hartree
37	BD(1)C13(C14) 13s(37.10%)p1.69(62.86%)d0.00(0.04%)	1.012256727	-0.076180158 Hartree
38	BD(1)C14(C13) 14s(34.42%)p1.90(65.53%)d0.00(0.05%)	0.985167951	-0.061768578 Hartree
39	BD(1)C13(N18) 13s(25.63%)p2.90(74.27%)d0.00(0.10%)	0.807309227	-0.088490033 Hartree
40	BD(1)N18(C13) 18s(37.06%)p1.70(62.90%)d0.00(0.04%)	1.207033643	-0.292811342 Hartree
41	BD(1)C14(C15) 14s(35.47%)p1.82(64.49%)d0.00(0.04%)	0.995606948	-0.056606780 Hartree
42	BD(1)C15(C14) 15s(34.77%)p1.87(65.19%)d0.00(0.04%)	0.992765608	-0.057588867 Hartree
43	BD(2)C14(C15) 14s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.054052927	-0.103325465 Hartree
44	BD(2)C15(C14) 15s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.984262258	-0.099276512 Hartree
45	BD(1)C14(H17) 14s(30.06%)p2.33(69.89%)d0.00(0.05%)	1.230128756	-0.138327263 Hartree
46	BD(1)H17(C14) 17s(100.00%)	0.762818593	0.087891091 Hartree
47	BD(1)C15(H16) 15s(30.32%)p2.30(69.62%)d0.00(0.06%)	1.234902957	-0.138086326 Hartree
48	BD(1)H16(C15) 16s(100.00%)	0.758414204	0.095755170 Hartree
49	BD(1)N18(H19) 18s(31.42%)p2.18(68.53%)d0.00(0.05%)	1.419390204	-0.336823432 Hartree
50	BD(1)H19(N18) 19s(100.00%)	0.579053274	0.093840109 Hartree
51	BD(1)N18(H20) 18s(31.41%)p2.18(68.54%)d0.00(0.05%)	1.419446235	-0.336797449 Hartree
52	BD(1)H20(N18) 20s(100.00%)	0.579029757	0.093932655 Hartree
53	CR(1)C1 s(100.00%)	1.998888352	-10.119920083 Hartree
54	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999327110	-10.043886470 Hartree
55	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999341768	-10.043821648 Hartree
56	CR(1)C10 s(100.00%)p0.00(0.00%)	1.998988297	-10.044063978 Hartree
57	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999072575	-10.049259911 Hartree
58	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999042750	-10.049542207 Hartree
59	CR(1)C13 s(100.00%)	1.998886594	-10.110559641 Hartree
60	CR(1)C14 s(100.00%)p0.00(0.00%)	1.999043548	-10.050770587 Hartree
61	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999073482	-10.050504064 Hartree
62	CR(1)N18 s(100.00%)p0.00(0.00%)	1.999621981	-14.221894563 Hartree
63	CR(1)Cl23 s(100.00%)	1.999999841	-100.065430776 Hartree
64	CR(2)Cl23 s(100.00%)p0.00(0.00%)	1.999768810	-10.549574709 Hartree
65	CR(3)Cl23 s(0.00%)p1.00(100.00%)	1.999973937	-7.188279943 Hartree
66	CR(4)Cl23 s(0.00%)p1.00(100.00%)	1.999966585	-7.188800064 Hartree
67	CR(5)Cl23 s(0.00%)p1.00(100.00%)	1.999933033	-7.191393017 Hartree
68	LP(1)N18 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.859691704	-0.230154816 Hartree
69	LP(1)Cl23 s(81.06%)p0.23(18.92%)d0.00(0.01%)	1.992495571	-0.911961766 Hartree
70	LP(2)Cl23 s(0.08%)p99.99(99.90%)d0.18(0.01%)	1.967146355	-0.297819697 Hartree
71	LP(3)Cl23 s(0.15%)p99.99(99.84%)d0.11(0.02%)	1.964979773	-0.297822662 Hartree
72	RY*(1)C1 s(0.48%)p99.99(95.54%)d8.24(3.98%)	0.007748141	0.877434986 Hartree
73	RY*(2)C1 s(0.75%)p99.99(88.88%)d13.76(10.37%)	0.005447340	0.837565646 Hartree
74	RY*(3)C1 s(4.86%)p19.10(92.83%)d0.48(2.31%)	0.005276397	0.901990186 Hartree
75	RY*(4)C1 s(7.00%)p0.54(3.76%)d12.75(89.24%)	0.001038982	1.939908314 Hartree
76	RY*(5)C1 s(0.01%)p99.99(3.76%)d99.99(96.23%)	0.000634170	2.065632588 Hartree
77	RY*(6)C1 s(5.36%)p0.54(2.87%)d17.11(91.77%)	0.000526145	2.014367966 Hartree
78	RY*(7)C1 s(1.36%)p2.42(3.30%)d69.92(95.34%)	0.000480176	2.262201580 Hartree
79	RY*(8)C1 s(2.12%)p1.75(3.71%)d44.39(94.17%)	0.000356427	2.019984256 Hartree
80	RY*(9)C1 s(78.47%)p0.07(5.64%)d0.20(15.88%)	0.000186826	1.672217865 Hartree
81	RY*(10)C1 s(99.55%)p0.00(0.06%)d0.00(0.39%)	0.000013994	4.272409463 Hartree
82	RY*(1)C2 s(0.60%)p99.99(96.18%)d5.37(3.22%)	0.002796356	0.765664216 Hartree
83	RY*(2)C2 s(1.42%)p63.55(90.21%)d5.89(8.37%)	0.002282974	0.874149345 Hartree
84	RY*(3)C2 s(59.47%)p0.64(38.21%)d0.04(2.32%)	0.000991107	1.071207163 Hartree
85	RY*(4)C2 s(10.36%)p2.95(30.59%)d5.70(59.05%)	0.000173780	1.576960608 Hartree
86	RY*(5)C2 s(15.43%)p1.72(26.51%)d3.76(58.06%)	0.000143548	1.618026909 Hartree
87	RY*(6)C2 s(15.77%)p0.91(14.37%)d4.43(69.86%)	0.000086009	1.962132573 Hartree
88	RY*(7)C2 s(3.92%)p0.34(1.32%)d24.16(94.76%)	0.000020781	2.235886128 Hartree
89	RY*(8)C2 s(0.11%)p1.94(0.22%)d99.99(99.67%)	0.000004754	1.935401663 Hartree
90	RY*(9)C2 s(0.37%)p1.30(0.48%)d99.99(99.15%)	0.000010828	1.949622865 Hartree
91	RY*(10)C2 s(92.62%)p0.02(2.06%)d0.06(5.31%)	0.000000922	3.887338707 Hartree
92	RY*(1)H3 s(100.00%)	0.000912039	0.710863619 Hartree
93	RY*(1)H4 s(100.00%)	0.001315314	0.658360639 Hartree
94	RY*(1)H5 s(100.00%)	0.000907349	0.659369043 Hartree
95	RY*(1)C6 s(1.12%)p84.69(94.51%)d3.92(4.38%)	0.002617228	0.781290153 Hartree
96	RY*(2)C6 s(0.43%)p99.99(91.58%)d18.43(7.99%)	0.002394162	0.961840439 Hartree
97	RY*(3)C6 s(55.70%)p0.74(41.34%)d0.05(2.96%)	0.001000197	1.135046747 Hartree
98	RY*(4)C6 s(13.05%)p2.85(37.24%)d3.81(49.71%)	0.000192243	1.434630005 Hartree
99	RY*(5)C6 s(32.58%)p0.70(22.95%)d1.37(44.47%)	0.000110676	1.764969678 Hartree
100	RY*(6)C6 s(0.14%)p64.03(8.70%)d99.99(91.17%)	0.000053807	1.933973994 Hartree
101	RY*(7)C6 s(1.60%)p0.35(0.56%)d61.17(97.84%)	0.000027809	2.162106585 Hartree
102	RY*(8)C6 s(3.48%)p0.17(0.59%)d27.53(95.93%)	0.000025804	2.077024193 Hartree
103	RY*(9)C6 s(0.37%)p1.45(0.53%)d99.99(99.10%)	0.000012098	1.936789396 Hartree
104	RY*(10)C6 s(91.62%)p0.02(2.15%)d0.07(6.23%)	0.000001046	3.831029980 Hartree
105	RY*(1)H7 s(100.00%)	0.001236460	0.715434748 Hartree
106	RY*(1)H8 s(100.00%)	0.001041186	0.691650853 Hartree
107	RY*(1)H9 s(100.00%)	0.001134689	0.652014565 Hartree
108	RY*(1)C10 s(1.08%)p86.25(93.51%)d4.99(5.41%)	0.005117777	1.236462896 Hartree
109	RY*(2)C10 s(0.19%)p99.99(94.93%)d25.74(4.88%)	0.004783987	1.138413103 Hartree
110	RY*(3)C10 s(0.82%)p99.99(97.06%)d2.59(2.12%)	0.003260644	0.762348523 Hartree
111	RY*(4)C10 s(97.13%)p0.02(2.15%)d0.01(0.72%)	0.001337891	1.080135461 Hartree
112	RY*(5)C10 s(0.13%)p3.43(0.45%)d99.99(99.41%)	0.000640504	1.931684801 Hartree
113	RY*(6)C10 s(0.96%)p1.72(1.66%)d99.99(97.38%)	0.000217537	2.081467750 Hartree
114	RY*(7)C10 s(0.02%)p99.99(4.90%)d99.99(95.08%)	0.000143561	2.257936023 Hartree
115	RY*(8)C10 s(2.82%)p1.68(4.75%)d32.73(92.42%)	0.000073415	2.298084974 Hartree
116	RY*(9)C10 s(34.33%)p0.02(0.66%)d1.89(65.00%)	0.000056818	3.067472165 Hartree
117	RY*(10)C10 s(62.55%)p0.00(0.03%)d0.60(37.42%)	0.000022111	3.480733738 Hartree
118	RY*(1)C11 s(0.06%)p99.99(92.99%)d99.99(6.96%)	0.004349070	1.245072790 Hartree
119	RY*(2)C11 s(0.86%)p99.99(96.63%)d2.91(2.51%)	0.002698324	0.905514411 Hartree
120	RY*(3)C11 s(0.02%)p99.99(7.00%)d99.99(92.98%)	0.000809201	1.846970936 Hartree
121	RY*(4)C11 s(0.14%)p99.99(85.53%)d99.99(14.33%)	0.000393900	0.802284433 Hartree
122	RY*(5)C11 s(98.22%)p0.01(1.25%)d0.01(0.53%)	0.000308712	1.080922202 Hartree
123	RY*(6)C11 s(5.42%)p0.33(1.81%)d17.13(92.78%)	0.000073646	2.452290778 Hartree
124	RY*(7)C11 s(52.03%)p0.01(0.40%)d0.91(47.57%)	0.000037089	3.293694906 Hartree
125	RY*(8)C11 s(0.36%)p18.64(6.66%)d99.99(92.99%)	0.000037134	2.226514121 Hartree
126	RY*(9)C11 s(1.54%)p4.95(7.60%)d59.09(90.86%)	0.000015954	1.821694220 Hartree
127	RY*(10)C11 s(41.43%)p0.01(0.24%)d1.41(58.33%)	0.000010427	3.042926424 Hartree
128	RY*(1)C12 s(0.20%)p99.99(92.85%)d34.37(6.95%)	0.004192373	1.272739380 Hartree
129	RY*(2)C12 s(0.22%)p99.99(97.78%)d8.96(1.99%)	0.002426037	0.743657065 Hartree
130	RY*(3)C12 s(0.03%)p99.99(10.77%)d99.99(89.20%)	0.000561744	1.794479271 Hartree
131	RY*(4)C12 s(0.34%)p99.99(83.37%)d47.99(16.29%)	0.000486781	0.820782121 Hartree
132	RY*(5)C12 s(96.25%)p0.00(0.48%)d0.03(3.27%)	0.000302830	1.140249349 Hartree
133	RY*(6)C12 s(3.37%)p0.63(2.13%)d28.07(94.51%)	0.000072296	2.380961929 Hartree
134	RY*(7)C12 s(64.22%)p0.01(0.32%)d0.55(35.46%)	0.000036347	3.589986980 Hartree
135	RY*(8)C12 s(0.67%)p7.88(5.29%)d99.99(94.04%)	0.000016796	1.813773135 Hartree
136	RY*(9)C12 s(6.64%)p1.02(6.78%)d13.03(86.58%)	0.000013600	2.187376495 Hartree
137	RY*(10)C12 s(28.11%)p0.01(0.37%)d2.54(71.52%)	0.000008734	2.790686054 Hartree
138	RY*(1)C13 s(0.00%)p1.00(96.42%)d0.04(3.58%)	0.006607598	1.053569972 Hartree
139	RY*(2)C13 s(4.36%)p19.76(86.12%)d2.18(9.52%)	0.004485360	1.256599244 Hartree
140	RY*(3)C13 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.001484117	1.872927649 Hartree
141	RY*(4)C13 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000680494	1.910241751 Hartree
142	RY*(5)C13 s(92.46%)p0.06(5.50%)d0.02(2.04%)	0.000230712	0.949548569 Hartree
143	RY*(6)C13 s(0.01%)p99.99(99.55%)d42.56(0.44%)	0.000167603	0.683167427 Hartree
144	RY*(7)C13 s(0.00%)p1.00(3.65%)d26.42(96.35%)	0.000141484	2.351756877 Hartree
145	RY*(8)C13 s(1.97%)p4.26(8.40%)d45.43(89.63%)	0.000128800	2.186141368 Hartree
146	RY*(9)C13 s(74.39%)p0.00(0.01%)d0.34(25.59%)	0.000059121	3.775427428 Hartree
147	RY*(10)C13 s(26.94%)p0.01(0.24%)d2.70(72.81%)	0.000006496	2.710860121 Hartree
148	RY*(1)C14 s(0.11%)p99.99(92.83%)d63.90(7.06%)	0.004109868	1.271518681 Hartree
149	RY*(2)C14 s(0.17%)p99.99(97.78%)d12.00(2.05%)	0.002455618	0.744091380 Hartree
150	RY*(3)C14 s(0.13%)p99.99(14.87%)d99.99(85.00%)	0.000581186	1.737065664 Hartree
151	RY*(4)C14 s(0.25%)p99.99(78.89%)d83.92(20.86%)	0.000447029	0.882084749 Hartree
152	RY*(5)C14 s(96.42%)p0.00(0.47%)d0.03(3.11%)	0.000286900	1.117616513 Hartree
153	RY*(6)C14 s(3.22%)p0.64(2.07%)d29.44(94.71%)	0.000072967	2.394771416 Hartree
154	RY*(7)C14 s(62.34%)p0.01(0.40%)d0.60(37.26%)	0.000036398	3.561488321 Hartree
155	RY*(8)C14 s(1.10%)p5.34(5.88%)d84.46(93.02%)	0.000016177	1.796585353 Hartree
156	RY*(9)C14 s(7.62%)p0.89(6.77%)d11.24(85.61%)	0.000013862	2.195428523 Hartree
157	RY*(10)C14 s(28.70%)p0.01(0.15%)d2.48(71.15%)	0.000008332	2.812860465 Hartree
158	RY*(1)C15 s(0.01%)p99.99(93.41%)d99.99(6.58%)	0.004607491	1.262683654 Hartree
159	RY*(2)C15 s(1.19%)p81.46(96.98%)d1.53(1.82%)	0.002962361	0.787343222 Hartree
160	RY*(3)C15 s(0.33%)p41.59(13.86%)d99.99(85.81%)	0.000792198	1.754651602 Hartree
161	RY*(4)C15 s(1.87%)p43.10(80.70%)d9.31(17.43%)	0.000434127	0.863453123 Hartree
162	RY*(5)C15 s(96.02%)p0.02(2.10%)d0.02(1.88%)	0.000315722	1.106706594 Hartree
163	RY*(6)C15 s(4.04%)p0.40(1.60%)d23.35(94.36%)	0.000078568	2.432974416 Hartree
164	RY*(7)C15 s(95.94%)p0.00(0.23%)d0.04(3.83%)	0.000026336	4.112466880 Hartree
165	RY*(8)C15 s(0.15%)p30.81(4.57%)d99.99(95.28%)	0.000026847	1.838255110 Hartree
166	RY*(9)C15 s(0.19%)p34.19(6.39%)d99.99(93.43%)	0.000030111	2.229199796 Hartree
167	RY*(10)C15 s(0.31%)p0.90(0.28%)d99.99(99.41%)	0.000024407	2.231085358 Hartree
168	RY*(1)H16 s(100.00%)	0.000999516	0.623336197 Hartree
169	RY*(1)H17 s(100.00%)	0.000914037	0.572444868 Hartree
170	RY*(1)N18 s(0.00%)p1.00(87.33%)d0.15(12.67%)	0.001373497	1.470506480 Hartree
171	RY*(2)N18 s(0.00%)p1.00(85.51%)d0.17(14.49%)	0.001158885	0.867384906 Hartree
172	RY*(3)N18 s(9.01%)p9.96(89.70%)d0.14(1.29%)	0.000107442	0.922165376 Hartree
173	RY*(4)N18 s(65.11%)p0.06(4.09%)d0.47(30.80%)	0.000036685	1.857100645 Hartree
174	RY*(5)N18 s(23.79%)p0.08(1.83%)d3.13(74.38%)	0.000025253	2.480014353 Hartree
175	RY*(6)N18 s(0.07%)p99.99(12.69%)d99.99(87.24%)	0.000007706	2.022990411 Hartree
176	RY*(7)N18 s(0.18%)p80.66(14.36%)d99.99(85.46%)	0.000003222	1.730377615 Hartree
177	RY*(8)N18 s(3.59%)p0.17(0.62%)d26.70(95.79%)	0.000008441	1.738802321 Hartree
178	RY*(9)N18 s(76.89%)p0.01(0.66%)d0.29(22.45%)	0.000005386	2.916338075 Hartree
179	RY*(10)N18 s(21.48%)p0.15(3.23%)d3.51(75.29%)	0.000005339	1.947763674 Hartree
180	RY*(1)H19 s(100.00%)	0.000863685	0.598042398 Hartree
181	RY*(1)H20 s(100.00%)	0.000866258	0.598018592 Hartree
182	RY*(1)H21 s(100.00%)	0.000916512	0.572352804 Hartree
183	RY*(1)H22 s(100.00%)	0.000906657	0.659780436 Hartree
184	RY*(1)Cl23 s(0.05%)p99.99(55.05%)d99.99(44.90%)	0.002822921	0.697458682 Hartree
185	RY*(2)Cl23 s(0.07%)p99.99(52.18%)d99.99(47.75%)	0.002737298	0.698831828 Hartree
186	RY*(3)Cl23 s(26.35%)p2.32(61.08%)d0.48(12.58%)	0.001260345	0.573056698 Hartree
187	RY*(4)Cl23 s(28.97%)p0.46(13.47%)d1.99(57.56%)	0.000100785	0.854173455 Hartree
188	RY*(5)Cl23 s(1.07%)p14.90(15.89%)d77.92(83.05%)	0.000083338	1.150469463 Hartree
189	RY*(6)Cl23 s(5.34%)p0.66(3.54%)d17.07(91.12%)	0.000044046	0.894423239 Hartree
190	RY*(7)Cl23 s(12.50%)p1.09(13.66%)d5.91(73.84%)	0.000039898	0.838496067 Hartree
191	RY*(8)Cl23 s(0.81%)p53.14(43.21%)d68.83(55.97%)	0.000007740	0.901038377 Hartree
192	RY*(9)Cl23 s(98.72%)p0.01(0.65%)d0.01(0.63%)	0.000000364	4.252851744 Hartree
193	RY*(10)Cl23 s(25.94%)p1.62(41.94%)d1.24(32.12%)	0.000006297	0.696772944 Hartree

Natural Bond Orbitals

Display Range		- / 193
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	2320, 2321	1.979457833	-0.603968989 Hartree
2	BD(1)C1-C6	2322, 2323	1.983209694	-0.605256766 Hartree
3	BD(1)C1-C10	2324, 2325	1.973006674	-0.612151230 Hartree
4	BD(1)C1-Cl23	2326, 2327	1.980091460	-0.695537115 Hartree
5	BD(1)C2-H3	2328, 2329	1.988281799	-0.499456843 Hartree
6	BD(1)C2-H4	2330, 2331	1.988917623	-0.497132849 Hartree
7	BD(1)C2-H5	2332, 2333	1.982293152	-0.499935023 Hartree
8	BD(1)C6-H7	2334, 2335	1.988161724	-0.501045954 Hartree
9	BD(1)C6-H8	2336, 2337	1.982472020	-0.503532644 Hartree
10	BD(1)C6-H9	2338, 2339	1.989417349	-0.498717106 Hartree
11	BD(1)C10-C11	2340, 2341	1.976418678	-0.667079665 Hartree
12	BD(2)C10-C11	2342, 2343	1.674040340	-0.232746613 Hartree
13	BD(1)C10-C15	2344, 2345	1.977842566	-0.667068101 Hartree
14	BD(1)C11-C12	2346, 2347	1.976959449	-0.664916699 Hartree
15	BD(1)C11-H22	2348, 2349	1.981371184	-0.518721811 Hartree
16	BD(1)C12-C13	2350, 2351	1.979947647	-0.681045676 Hartree
17	BD(2)C12-C13	2352, 2353	1.642400079	-0.236884550 Hartree
18	BD(1)C12-H21	2354, 2355	1.982226203	-0.516543245 Hartree
19	BD(1)C13-C14	2356, 2357	1.979991658	-0.681822768 Hartree
20	BD(1)C13-N18	2358, 2359	1.992966180	-0.696772350 Hartree
21	BD(1)C14-C15	2360, 2361	1.977327013	-0.664888101 Hartree
22	BD(2)C14-C15	2362, 2363	1.705335287	-0.235323714 Hartree
23	BD(1)C14-H17	2364, 2365	1.982321365	-0.516825478 Hartree
24	BD(1)C15-H16	2366, 2367	1.982072183	-0.516681049 Hartree
25	BD(1)N18-H19	2368, 2369	1.994131368	-0.622529500 Hartree
26	BD(1)N18-H20	2370, 2371	1.994149731	-0.622485001 Hartree
27	CR(1)C1	2372	1.998888352	-10.119920083 Hartree
28	CR(1)C2	2373	1.999327110	-10.043886470 Hartree
29	CR(1)C6	2374	1.999341768	-10.043821648 Hartree
30	CR(1)C10	2375	1.998988297	-10.044063978 Hartree
31	CR(1)C11	2376	1.999072575	-10.049259911 Hartree
32	CR(1)C12	2377	1.999042750	-10.049542207 Hartree
33	CR(1)C13	2378	1.998886594	-10.110559641 Hartree
34	CR(1)C14	2379	1.999043548	-10.050770587 Hartree
35	CR(1)C15	2380	1.999073482	-10.050504064 Hartree
36	CR(1)N18	2381	1.999621981	-14.221894563 Hartree
37	CR(1)Cl23	2382	1.999999841	-100.065430776 Hartree
38	CR(2)Cl23	2383	1.999768810	-10.549574709 Hartree
39	CR(3)Cl23	2384	1.999973937	-7.188279943 Hartree
40	CR(4)Cl23	2385	1.999966585	-7.188800064 Hartree
41	CR(5)Cl23	2386	1.999933033	-7.191393017 Hartree
42	LP(1)N18	2387	1.859691704	-0.230154816 Hartree
43	LP(1)Cl23	2388	1.992495570	-0.911961766 Hartree
44	LP(2)Cl23	2389	1.967146355	-0.297819697 Hartree
45	LP(3)Cl23	2390	1.964979773	-0.297822662 Hartree
46	RY*(1)C1	2391	0.007748141	0.877434986 Hartree
47	RY*(2)C1	2392	0.005447340	0.837565646 Hartree
48	RY*(3)C1	2393	0.005276397	0.901990186 Hartree
49	RY*(4)C1	2394	0.001038982	1.939908314 Hartree
50	RY*(5)C1	2395	0.000634170	2.065632588 Hartree
51	RY*(6)C1	2396	0.000526145	2.014367966 Hartree
52	RY*(7)C1	2397	0.000480176	2.262201580 Hartree
53	RY*(8)C1	2398	0.000356427	2.019984256 Hartree
54	RY*(9)C1	2399	0.000186826	1.672217865 Hartree
55	RY*(10)C1	2400	0.000013994	4.272409463 Hartree
56	RY*(1)C2	2401	0.002796356	0.765664216 Hartree
57	RY*(2)C2	2402	0.002282974	0.874149345 Hartree
58	RY*(3)C2	2403	0.000991107	1.071207163 Hartree
59	RY*(4)C2	2404	0.000173780	1.576960608 Hartree
60	RY*(5)C2	2405	0.000143548	1.618026909 Hartree
61	RY*(6)C2	2406	0.000086009	1.962132573 Hartree
62	RY*(7)C2	2407	0.000020781	2.235886128 Hartree
63	RY*(8)C2	2408	0.000004754	1.935401663 Hartree
64	RY*(9)C2	2409	0.000010828	1.949622865 Hartree
65	RY*(10)C2	2410	0.000000922	3.887338707 Hartree
66	RY*(1)H3	2411	0.000912039	0.710863619 Hartree
67	RY*(1)H4	2412	0.001315314	0.658360639 Hartree
68	RY*(1)H5	2413	0.000907349	0.659369043 Hartree
69	RY*(1)C6	2414	0.002617228	0.781290153 Hartree
70	RY*(2)C6	2415	0.002394162	0.961840439 Hartree
71	RY*(3)C6	2416	0.001000197	1.135046747 Hartree
72	RY*(4)C6	2417	0.000192243	1.434630005 Hartree
73	RY*(5)C6	2418	0.000110676	1.764969678 Hartree
74	RY*(6)C6	2419	0.000053807	1.933973994 Hartree
75	RY*(7)C6	2420	0.000027809	2.162106585 Hartree
76	RY*(8)C6	2421	0.000025804	2.077024193 Hartree
77	RY*(9)C6	2422	0.000012098	1.936789396 Hartree
78	RY*(10)C6	2423	0.000001046	3.831029980 Hartree
79	RY*(1)H7	2424	0.001236460	0.715434748 Hartree
80	RY*(1)H8	2425	0.001041186	0.691650853 Hartree
81	RY*(1)H9	2426	0.001134689	0.652014565 Hartree
82	RY*(1)C10	2427	0.005117777	1.236462896 Hartree
83	RY*(2)C10	2428	0.004783987	1.138413103 Hartree
84	RY*(3)C10	2429	0.003260644	0.762348523 Hartree
85	RY*(4)C10	2430	0.001337891	1.080135461 Hartree
86	RY*(5)C10	2431	0.000640504	1.931684801 Hartree
87	RY*(6)C10	2432	0.000217537	2.081467750 Hartree
88	RY*(7)C10	2433	0.000143561	2.257936023 Hartree
89	RY*(8)C10	2434	0.000073415	2.298084974 Hartree
90	RY*(9)C10	2435	0.000056818	3.067472165 Hartree
91	RY*(10)C10	2436	0.000022111	3.480733738 Hartree
92	RY*(1)C11	2437	0.004349070	1.245072790 Hartree
93	RY*(2)C11	2438	0.002698324	0.905514411 Hartree
94	RY*(3)C11	2439	0.000809201	1.846970936 Hartree
95	RY*(4)C11	2440	0.000393900	0.802284433 Hartree
96	RY*(5)C11	2441	0.000308712	1.080922202 Hartree
97	RY*(6)C11	2442	0.000073646	2.452290778 Hartree
98	RY*(7)C11	2443	0.000037089	3.293694906 Hartree
99	RY*(8)C11	2444	0.000037134	2.226514121 Hartree
100	RY*(9)C11	2445	0.000015954	1.821694220 Hartree
101	RY*(10)C11	2446	0.000010427	3.042926424 Hartree
102	RY*(1)C12	2447	0.004192373	1.272739380 Hartree
103	RY*(2)C12	2448	0.002426037	0.743657065 Hartree
104	RY*(3)C12	2449	0.000561744	1.794479271 Hartree
105	RY*(4)C12	2450	0.000486781	0.820782121 Hartree
106	RY*(5)C12	2451	0.000302830	1.140249349 Hartree
107	RY*(6)C12	2452	0.000072296	2.380961929 Hartree
108	RY*(7)C12	2453	0.000036347	3.589986980 Hartree
109	RY*(8)C12	2454	0.000016796	1.813773135 Hartree
110	RY*(9)C12	2455	0.000013600	2.187376495 Hartree
111	RY*(10)C12	2456	0.000008734	2.790686054 Hartree
112	RY*(1)C13	2457	0.006607598	1.053569972 Hartree
113	RY*(2)C13	2458	0.004485360	1.256599244 Hartree
114	RY*(3)C13	2459	0.001484117	1.872927649 Hartree
115	RY*(4)C13	2460	0.000680494	1.910241751 Hartree
116	RY*(5)C13	2461	0.000230712	0.949548569 Hartree
117	RY*(6)C13	2462	0.000167603	0.683167427 Hartree
118	RY*(7)C13	2463	0.000141484	2.351756877 Hartree
119	RY*(8)C13	2464	0.000128800	2.186141368 Hartree
120	RY*(9)C13	2465	0.000059121	3.775427428 Hartree
121	RY*(10)C13	2466	0.000006496	2.710860121 Hartree
122	RY*(1)C14	2467	0.004109868	1.271518681 Hartree
123	RY*(2)C14	2468	0.002455618	0.744091380 Hartree
124	RY*(3)C14	2469	0.000581186	1.737065664 Hartree
125	RY*(4)C14	2470	0.000447029	0.882084749 Hartree
126	RY*(5)C14	2471	0.000286900	1.117616513 Hartree
127	RY*(6)C14	2472	0.000072967	2.394771416 Hartree
128	RY*(7)C14	2473	0.000036398	3.561488321 Hartree
129	RY*(8)C14	2474	0.000016177	1.796585353 Hartree
130	RY*(9)C14	2475	0.000013862	2.195428523 Hartree
131	RY*(10)C14	2476	0.000008332	2.812860465 Hartree
132	RY*(1)C15	2477	0.004607491	1.262683654 Hartree
133	RY*(2)C15	2478	0.002962361	0.787343222 Hartree
134	RY*(3)C15	2479	0.000792198	1.754651602 Hartree
135	RY*(4)C15	2480	0.000434127	0.863453123 Hartree
136	RY*(5)C15	2481	0.000315722	1.106706594 Hartree
137	RY*(6)C15	2482	0.000078568	2.432974416 Hartree
138	RY*(7)C15	2483	0.000026336	4.112466880 Hartree
139	RY*(8)C15	2484	0.000026847	1.838255110 Hartree
140	RY*(9)C15	2485	0.000030111	2.229199796 Hartree
141	RY*(10)C15	2486	0.000024407	2.231085358 Hartree
142	RY*(1)H16	2487	0.000999516	0.623336197 Hartree
143	RY*(1)H17	2488	0.000914037	0.572444868 Hartree
144	RY*(1)N18	2489	0.001373497	1.470506480 Hartree
145	RY*(2)N18	2490	0.001158885	0.867384906 Hartree
146	RY*(3)N18	2491	0.000107442	0.922165376 Hartree
147	RY*(4)N18	2492	0.000036685	1.857100645 Hartree
148	RY*(5)N18	2493	0.000025253	2.480014353 Hartree
149	RY*(6)N18	2494	0.000007706	2.022990411 Hartree
150	RY*(7)N18	2495	0.000003222	1.730377615 Hartree
151	RY*(8)N18	2496	0.000008441	1.738802321 Hartree
152	RY*(9)N18	2497	0.000005386	2.916338075 Hartree
153	RY*(10)N18	2498	0.000005339	1.947763674 Hartree
154	RY*(1)H19	2499	0.000863685	0.598042398 Hartree
155	RY*(1)H20	2500	0.000866258	0.598018592 Hartree
156	RY*(1)H21	2501	0.000916512	0.572352804 Hartree
157	RY*(1)H22	2502	0.000906657	0.659780436 Hartree
158	RY*(1)Cl23	2503	0.002822921	0.697458682 Hartree
159	RY*(2)Cl23	2504	0.002737298	0.698831828 Hartree
160	RY*(3)Cl23	2505	0.001260345	0.573056698 Hartree
161	RY*(4)Cl23	2506	0.000100785	0.854173455 Hartree
162	RY*(5)Cl23	2507	0.000083338	1.150469463 Hartree
163	RY*(6)Cl23	2508	0.000044046	0.894423239 Hartree
164	RY*(7)Cl23	2509	0.000039898	0.838496067 Hartree
165	RY*(8)Cl23	2510	0.000007740	0.901038377 Hartree
166	RY*(9)Cl23	2511	0.000000364	4.252851744 Hartree
167	RY*(10)Cl23	2512	0.000006297	0.696772944 Hartree
168	BD*(1)C1-C2		0.029101626	0.355688067 Hartree
169	BD*(1)C1-C6		0.026313551	0.357915031 Hartree
170	BD*(1)C1-C10		0.043621388	0.389159787 Hartree
171	BD*(1)C1-Cl23		0.054857028	0.154885927 Hartree
172	BD*(1)C2-H3		0.006544923	0.463502535 Hartree
173	BD*(1)C2-H4		0.007404503	0.462306461 Hartree
174	BD*(1)C2-H5		0.008254941	0.457450433 Hartree
175	BD*(1)C6-H7		0.006793987	0.455336781 Hartree
176	BD*(1)C6-H8		0.008764263	0.449708441 Hartree
177	BD*(1)C6-H9		0.006684942	0.465754227 Hartree
178	BD*(1)C10-C11		0.020657214	0.552515810 Hartree
179	BD*(2)C10-C11		0.373803005	0.037839068 Hartree
180	BD*(1)C10-C15		0.020337657	0.552658620 Hartree
181	BD*(1)C11-C12		0.011521257	0.554790441 Hartree
182	BD*(1)C11-H22		0.011968926	0.470775887 Hartree
183	BD*(1)C12-C13		0.017417493	0.544245400 Hartree
184	BD*(2)C12-C13		0.391591800	0.032003320 Hartree
185	BD*(1)C12-H21		0.010637835	0.466039070 Hartree
186	BD*(1)C13-C14		0.017433019	0.543874032 Hartree
187	BD*(1)C13-N18		0.021376689	0.315470975 Hartree
188	BD*(1)C14-C15		0.011045542	0.550692453 Hartree
189	BD*(2)C14-C15		0.332979899	0.032721737 Hartree
190	BD*(1)C14-H17		0.010625983	0.466389306 Hartree
191	BD*(1)C15-H16		0.011244978	0.474349893 Hartree
192	BD*(1)N18-H19		0.004312109	0.379546176 Hartree
193	BD*(1)N18-H20		0.004326261	0.379620207 Hartree

Quote

PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4.

WebMO Job Summary

608912: 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