WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C7H9(1+)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-271.847494575 Hartree
Dipole Moment	0.7743 Debye
Server	batch (114194)
CPU time	76.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.265879
2	C	-0.074827
3	C	-0.056991
4	C	-0.119825
5	C	-0.056991
6	C	-0.074827
7	C	-0.265879
8	H	0.232889
9	H	0.216785
10	H	0.203213
11	H	0.204161
12	H	0.201123
13	H	0.204161
14	H	0.203213
15	H	0.216785
16	H	0.232889

Molecular Orbitals

Display Range		- / 123
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.41891 Hartree
2	B2	2	-10.41890 Hartree
3	B2	2	-10.39172 Hartree
4	A1	2	-10.39172 Hartree
5	A1	2	-10.38632 Hartree
6	B2	2	-10.37870 Hartree
7	A1	2	-10.37870 Hartree
8	A1	2	-1.02449 Hartree
9	B2	2	-0.98674 Hartree
10	A1	2	-0.93703 Hartree
11	B2	2	-0.86371 Hartree
12	A1	2	-0.78215 Hartree
13	A1	2	-0.75327 Hartree
14	B2	2	-0.73363 Hartree
15	B2	2	-0.67264 Hartree
16	A1	2	-0.66261 Hartree
17	B2	2	-0.61658 Hartree
18	A1	2	-0.60984 Hartree
19	B2	2	-0.57097 Hartree
20	A1	2	-0.56949 Hartree
21	A1	2	-0.54451 Hartree
22	B2	2	-0.54077 Hartree
23	B1	2	-0.53878 Hartree
24	A2	2	-0.49116 Hartree
25	B1	2	-0.42461 Hartree
26	A2	0	-0.30418 Hartree
27	B1	0	-0.19578 Hartree
28	A2	0	-0.12155 Hartree
29	B1	0	-0.08922 Hartree
30	A1	0	-0.07274 Hartree
31	B2	0	-0.03570 Hartree
32	A1	0	-0.02923 Hartree
33	B2	0	-0.02781 Hartree
34	A1	0	-0.01982 Hartree
35	B2	0	0.00818 Hartree
36	A1	0	0.01572 Hartree
37	A1	0	0.03690 Hartree
38	B2	0	0.04803 Hartree
39	A1	0	0.12345 Hartree
40	A1	0	0.16603 Hartree
41	B2	0	0.17546 Hartree
42	B2	0	0.17859 Hartree
43	A1	0	0.21072 Hartree
44	B2	0	0.21675 Hartree
45	B2	0	0.30643 Hartree
46	A1	0	0.31325 Hartree
47	B1	0	0.33593 Hartree
48	A2	0	0.36481 Hartree
49	A1	0	0.40140 Hartree
50	B1	0	0.40146 Hartree
51	B2	0	0.41860 Hartree
52	B2	0	0.42276 Hartree
53	B1	0	0.42296 Hartree
54	A1	0	0.42530 Hartree
55	A2	0	0.45812 Hartree
56	A1	0	0.45888 Hartree
57	A1	0	0.49461 Hartree
58	B2	0	0.49736 Hartree
59	A2	0	0.52705 Hartree
60	B1	0	0.53560 Hartree
61	A1	0	0.63780 Hartree
62	B2	0	0.67322 Hartree
63	A1	0	0.68595 Hartree
64	A1	0	0.68934 Hartree
65	B2	0	0.70030 Hartree
66	B2	0	0.71409 Hartree
67	A1	0	0.71444 Hartree
68	A1	0	0.75301 Hartree
69	B2	0	0.75356 Hartree
70	A1	0	0.77365 Hartree
71	B2	0	0.81202 Hartree
72	B2	0	0.84415 Hartree
73	A1	0	0.87144 Hartree
74	B2	0	0.89536 Hartree
75	A1	0	0.95180 Hartree
76	B2	0	0.95669 Hartree
77	A1	0	1.03953 Hartree
78	B2	0	1.10458 Hartree
79	A2	0	1.11987 Hartree
80	B1	0	1.13531 Hartree
81	A1	0	1.14131 Hartree
82	B2	0	1.16469 Hartree
83	A2	0	1.19217 Hartree
84	B1	0	1.26119 Hartree
85	A1	0	1.29700 Hartree
86	A2	0	1.33830 Hartree
87	B1	0	1.42797 Hartree
88	A2	0	1.51303 Hartree
89	B1	0	1.53952 Hartree
90	A1	0	1.63047 Hartree
91	A1	0	1.65714 Hartree
92	B2	0	1.68724 Hartree
93	B2	0	1.72694 Hartree
94	B1	0	1.76973 Hartree
95	B2	0	1.78288 Hartree
96	A1	0	1.78824 Hartree
97	A1	0	1.84162 Hartree
98	A1	0	1.91916 Hartree
99	B2	0	1.93377 Hartree
100	A2	0	1.93829 Hartree
101	B2	0	2.04731 Hartree
102	A1	0	2.09118 Hartree
103	B2	0	2.11386 Hartree
104	B1	0	2.12867 Hartree
105	A1	0	2.15375 Hartree
106	A2	0	2.23588 Hartree
107	B2	0	2.25224 Hartree
108	A2	0	2.26785 Hartree
109	B1	0	2.28515 Hartree
110	A1	0	2.46071 Hartree
111	B2	0	2.52193 Hartree
112	B2	0	2.64619 Hartree
113	A1	0	2.67438 Hartree
114	A1	0	2.72679 Hartree
115	A1	0	2.86397 Hartree
116	B2	0	2.87413 Hartree
117	A1	0	3.88980 Hartree
118	B2	0	3.89905 Hartree
119	A1	0	3.92443 Hartree
120	B2	0	3.95968 Hartree
121	A1	0	4.06870 Hartree
122	B2	0	4.19807 Hartree
123	A1	0	4.32039 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.19537
2	C	-0.30038
3	C	-0.02479
4	C	-0.27583
5	C	-0.02479
6	C	-0.30038
7	C	-0.19537
8	H	0.25882
9	H	0.23886
10	H	0.27063
11	H	0.25556
12	H	0.26918
13	H	0.25556
14	H	0.27063
15	H	0.23886
16	H	0.25882

Natural Atomic Orbitals

Display Range		- / 123
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997788	-10.391695495 Hartree
2	C1 Val(2s)	1.098511931	-0.348627553 Hartree
3	C1 Ryd(3s)	0.000569409	1.021091024 Hartree
4	C1 Ryd(4s)	0.000020346	3.703326829 Hartree
5	C1 Val(2p)	0.739170170	-0.287265147 Hartree
6	C1 Ryd(3p)	0.000799100	0.406054728 Hartree
7	C1 Val(2p)	1.152997189	-0.203774197 Hartree
8	C1 Ryd(3p)	0.002854815	0.518516227 Hartree
9	C1 Val(2p)	1.192842551	-0.221362326 Hartree
10	C1 Ryd(3p)	0.003452441	0.657064978 Hartree
11	C1 Ryd(3d)	0.000577601	1.641750401 Hartree
12	C1 Ryd(3d)	0.000168484	1.557453241 Hartree
13	C1 Ryd(3d)	0.001104149	2.074718188 Hartree
14	C1 Ryd(3d)	0.001000562	2.004165171 Hartree
15	C1 Ryd(3d)	0.001303594	1.988969313 Hartree
16	C2 Cor(1s)	1.999997792	-10.378692481 Hartree
17	C2 Val(2s)	0.994583485	-0.297672157 Hartree
18	C2 Ryd(3s)	0.001073265	0.897095761 Hartree
19	C2 Ryd(4s)	0.000055312	3.934499650 Hartree
20	C2 Val(2p)	1.002898513	-0.287582011 Hartree
21	C2 Ryd(3p)	0.000771170	0.442401353 Hartree
22	C2 Val(2p)	1.061447941	-0.191509206 Hartree
23	C2 Ryd(3p)	0.004133106	0.542059536 Hartree
24	C2 Val(2p)	1.227181111	-0.237688632 Hartree
25	C2 Ryd(3p)	0.004672140	0.885720140 Hartree
26	C2 Ryd(3d)	0.000309319	1.753817696 Hartree
27	C2 Ryd(3d)	0.000516816	1.611034672 Hartree
28	C2 Ryd(3d)	0.000883048	2.196461926 Hartree
29	C2 Ryd(3d)	0.000696050	2.172254529 Hartree
30	C2 Ryd(3d)	0.001158044	2.038555360 Hartree
31	C3 Cor(1s)	1.999997984	-10.418882957 Hartree
32	C3 Val(2s)	0.999160735	-0.315824056 Hartree
33	C3 Ryd(3s)	0.000913068	0.925215777 Hartree
34	C3 Ryd(4s)	0.000060579	3.901194596 Hartree
35	C3 Val(2p)	0.751203155	-0.299117561 Hartree
36	C3 Ryd(3p)	0.000134569	0.425810131 Hartree
37	C3 Val(2p)	1.057282866	-0.196902307 Hartree
38	C3 Ryd(3p)	0.003322418	0.598980663 Hartree
39	C3 Val(2p)	1.203726558	-0.251584430 Hartree
40	C3 Ryd(3p)	0.005073739	0.889786818 Hartree
41	C3 Ryd(3d)	0.000886940	1.731835028 Hartree
42	C3 Ryd(3d)	0.000222393	1.576808571 Hartree
43	C3 Ryd(3d)	0.000826709	2.159664889 Hartree
44	C3 Ryd(3d)	0.000682901	2.179263460 Hartree
45	C3 Ryd(3d)	0.001300016	2.024226237 Hartree
46	C4 Cor(1s)	1.999997828	-10.386303851 Hartree
47	C4 Val(2s)	0.978390857	-0.293436601 Hartree
48	C4 Ryd(3s)	0.001013809	0.965398316 Hartree
49	C4 Ryd(4s)	0.000057851	3.878327905 Hartree
50	C4 Val(2p)	1.003032812	-0.296712291 Hartree
51	C4 Ryd(3p)	0.000895268	0.434457712 Hartree
52	C4 Val(2p)	1.057444928	-0.196262441 Hartree
53	C4 Ryd(3p)	0.003650933	0.581221545 Hartree
54	C4 Val(2p)	1.223089014	-0.246097084 Hartree
55	C4 Ryd(3p)	0.004875458	0.900488891 Hartree
56	C4 Ryd(3d)	0.000265872	1.746264438 Hartree
57	C4 Ryd(3d)	0.000489590	1.603570734 Hartree
58	C4 Ryd(3d)	0.000853131	2.197715919 Hartree
59	C4 Ryd(3d)	0.000657436	2.203715638 Hartree
60	C4 Ryd(3d)	0.001117073	2.041566782 Hartree
61	C5 Cor(1s)	1.999997984	-10.418882957 Hartree
62	C5 Val(2s)	0.999160735	-0.315824056 Hartree
63	C5 Ryd(3s)	0.000913068	0.925215777 Hartree
64	C5 Ryd(4s)	0.000060579	3.901194596 Hartree
65	C5 Val(2p)	0.751203155	-0.299117561 Hartree
66	C5 Ryd(3p)	0.000134569	0.425810131 Hartree
67	C5 Val(2p)	1.057282866	-0.196902307 Hartree
68	C5 Ryd(3p)	0.003322418	0.598980663 Hartree
69	C5 Val(2p)	1.203726558	-0.251584430 Hartree
70	C5 Ryd(3p)	0.005073739	0.889786818 Hartree
71	C5 Ryd(3d)	0.000886940	1.731835028 Hartree
72	C5 Ryd(3d)	0.000222393	1.576808571 Hartree
73	C5 Ryd(3d)	0.000826709	2.159664889 Hartree
74	C5 Ryd(3d)	0.000682901	2.179263460 Hartree
75	C5 Ryd(3d)	0.001300016	2.024226237 Hartree
76	C6 Cor(1s)	1.999997792	-10.378692481 Hartree
77	C6 Val(2s)	0.994583485	-0.297672157 Hartree
78	C6 Ryd(3s)	0.001073265	0.897095762 Hartree
79	C6 Ryd(4s)	0.000055312	3.934499650 Hartree
80	C6 Val(2p)	1.002898513	-0.287582011 Hartree
81	C6 Ryd(3p)	0.000771170	0.442401353 Hartree
82	C6 Val(2p)	1.061447941	-0.191509206 Hartree
83	C6 Ryd(3p)	0.004133106	0.542059536 Hartree
84	C6 Val(2p)	1.227181111	-0.237688632 Hartree
85	C6 Ryd(3p)	0.004672140	0.885720140 Hartree
86	C6 Ryd(3d)	0.000309319	1.753817696 Hartree
87	C6 Ryd(3d)	0.000516816	1.611034672 Hartree
88	C6 Ryd(3d)	0.000883048	2.196461926 Hartree
89	C6 Ryd(3d)	0.000696050	2.172254529 Hartree
90	C6 Ryd(3d)	0.001158044	2.038555360 Hartree
91	C7 Cor(1s)	1.999997788	-10.391695495 Hartree
92	C7 Val(2s)	1.098511931	-0.348627553 Hartree
93	C7 Ryd(3s)	0.000569409	1.021091025 Hartree
94	C7 Ryd(4s)	0.000020346	3.703326829 Hartree
95	C7 Val(2p)	0.739170170	-0.287265147 Hartree
96	C7 Ryd(3p)	0.000799100	0.406054728 Hartree
97	C7 Val(2p)	1.152997189	-0.203774197 Hartree
98	C7 Ryd(3p)	0.002854815	0.518516227 Hartree
99	C7 Val(2p)	1.192842551	-0.221362326 Hartree
100	C7 Ryd(3p)	0.003452441	0.657064978 Hartree
101	C7 Ryd(3d)	0.000577601	1.641750401 Hartree
102	C7 Ryd(3d)	0.000168484	1.557453241 Hartree
103	C7 Ryd(3d)	0.001104149	2.074718188 Hartree
104	C7 Ryd(3d)	0.001000562	2.004165171 Hartree
105	C7 Ryd(3d)	0.001303594	1.988969313 Hartree
106	H8 Val(1s)	0.740819331	-0.048834365 Hartree
107	H8 Ryd(2s)	0.000358663	0.458372784 Hartree
108	H9 Val(1s)	0.760482019	-0.068100420 Hartree
109	H9 Ryd(2s)	0.000661727	0.472313380 Hartree
110	H10 Val(1s)	0.728609046	-0.046889785 Hartree
111	H10 Ryd(2s)	0.000760150	0.449583127 Hartree
112	H11 Val(1s)	0.743361094	-0.081119874 Hartree
113	H11 Ryd(2s)	0.001081951	0.451560972 Hartree
114	H12 Val(1s)	0.729993085	-0.060037803 Hartree
115	H12 Ryd(2s)	0.000823349	0.450381030 Hartree
116	H13 Val(1s)	0.743361094	-0.081119874 Hartree
117	H13 Ryd(2s)	0.001081951	0.451560972 Hartree
118	H14 Val(1s)	0.728609046	-0.046889785 Hartree
119	H14 Ryd(2s)	0.000760150	0.449583127 Hartree
120	H15 Val(1s)	0.760482019	-0.068100420 Hartree
121	H15 Ryd(2s)	0.000661727	0.472313380 Hartree
122	H16 Val(1s)	0.740819331	-0.048834365 Hartree
123	H16 Ryd(2s)	0.000358663	0.458372784 Hartree

Natural Hybrid Orbitals

Display Range		- / 123
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997788	-10.391695495 Hartree
2	CR(1)C2 s(100.00%)	1.999997792	-10.378692481 Hartree
3	CR(1)C3 s(100.00%)	1.999997984	-10.418882957 Hartree
4	CR(1)C4 s(100.00%)	1.999997828	-10.386303851 Hartree
5	CR(1)C5 s(100.00%)	1.999997984	-10.418882957 Hartree
6	CR(1)C6 s(100.00%)	1.999997792	-10.378692481 Hartree
7	CR(1)C7 s(100.00%)	1.999997788	-10.391695495 Hartree
8	BD(1)C1(C2) 1s(38.57%)p1.59(61.34%)d0.00(0.09%)	0.963270211	-0.157392030 Hartree
9	BD(1)C2(C1) 2s(36.55%)p1.73(63.39%)d0.00(0.07%)	1.032821541	-0.196267210 Hartree
10	BD(2)C1(C2) 1s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.740454142	-0.288262688 Hartree
11	BD(2)C2(C1) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.003851346	-0.289151618 Hartree
12	BD(1)C1(H15) 1s(30.52%)p2.27(69.39%)d0.00(0.10%)	1.235180193	-0.296882722 Hartree
13	BD(1)H15(C1) 15s(100.00%)	0.760479848	-0.067159104 Hartree
14	BD(1)C1(H16) 1s(30.87%)p2.24(69.04%)d0.00(0.09%)	1.251824620	-0.295485933 Hartree
15	BD(1)H16(C1) 16s(100.00%)	0.740818848	-0.048378969 Hartree
16	BD(1)C2(C3) 2s(33.56%)p1.98(66.37%)d0.00(0.07%)	0.986578292	-0.206496785 Hartree
17	BD(1)C3(C2) 3s(35.30%)p1.83(64.64%)d0.00(0.06%)	1.012926682	-0.221299416 Hartree
18	BD(1)C2(H14) 2s(29.87%)p2.35(70.06%)d0.00(0.07%)	1.268636406	-0.305348948 Hartree
19	BD(1)H14(C2) 14s(100.00%)	0.728606041	-0.045790293 Hartree
20	BD(1)C3(C4) 3s(36.30%)p1.75(63.63%)d0.00(0.07%)	0.997308800	-0.203241862 Hartree
21	BD(1)C4(C3) 4s(35.22%)p1.84(64.71%)d0.00(0.07%)	0.998023639	-0.201583368 Hartree
22	BD(2)C3(C4) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.751315043	-0.298268598 Hartree
23	BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.003704312	-0.297082213 Hartree
24	BD(1)C3(H13) 3s(28.38%)p2.52(71.53%)d0.00(0.09%)	1.253188316	-0.323388359 Hartree
25	BD(1)H13(C3) 13s(100.00%)	0.743355355	-0.079630413 Hartree
26	BD(1)C4(C5) 4s(35.22%)p1.84(64.71%)d0.00(0.07%)	0.998023639	-0.201583368 Hartree
27	BD(1)C5(C4) 5s(36.30%)p1.75(63.63%)d0.00(0.07%)	0.997308800	-0.203241862 Hartree
28	BD(1)C4(H12) 4s(29.55%)p2.38(70.38%)d0.00(0.07%)	1.266611598	-0.314587678 Hartree
29	BD(1)H12(C4) 12s(100.00%)	0.729988740	-0.058725763 Hartree
30	BD(1)C5(C6) 5s(35.30%)p1.83(64.64%)d0.00(0.06%)	1.012926682	-0.221299416 Hartree
31	BD(1)C6(C5) 6s(33.56%)p1.98(66.37%)d0.00(0.07%)	0.986578292	-0.206496785 Hartree
32	BD(1)C5(H11) 5s(28.38%)p2.52(71.53%)d0.00(0.09%)	1.253188316	-0.323388359 Hartree
33	BD(1)H11(C5) 11s(100.00%)	0.743355355	-0.079630413 Hartree
34	BD(1)C6(C7) 6s(36.55%)p1.73(63.39%)d0.00(0.07%)	1.032821541	-0.196267210 Hartree
35	BD(1)C7(C6) 7s(38.57%)p1.59(61.34%)d0.00(0.09%)	0.963270211	-0.157392030 Hartree
36	BD(2)C6(C7) 6s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.003851346	-0.289151618 Hartree
37	BD(2)C7(C6) 7s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.740454142	-0.288262688 Hartree
38	BD(1)C6(H10) 6s(29.87%)p2.35(70.06%)d0.00(0.07%)	1.268636406	-0.305348948 Hartree
39	BD(1)H10(C6) 10s(100.00%)	0.728606041	-0.045790293 Hartree
40	BD(1)C7(H8) 7s(30.87%)p2.24(69.04%)d0.00(0.09%)	1.251824620	-0.295485933 Hartree
41	BD(1)H8(C7) 8s(100.00%)	0.740818848	-0.048378969 Hartree
42	BD(1)C7(H9) 7s(30.52%)p2.27(69.39%)d0.00(0.10%)	1.235180193	-0.296882722 Hartree
43	BD(1)H9(C7) 9s(100.00%)	0.760479848	-0.067159104 Hartree
44	RY(1)C1 s(0.77%)p99.99(92.58%)d8.68(6.66%)	0.751473038	-0.298986149 Hartree
45	RY(2)C1 s(9.55%)p8.92(85.22%)d0.55(5.23%)	0.003933541	0.936168940 Hartree
46	RY(3)C1 s(0.00%)p1.00(92.22%)d0.08(7.78%)	0.000416501	0.600032200 Hartree
47	RY(4)C1 s(48.61%)p0.02(1.02%)d1.04(50.37%)	0.000261202	0.486241739 Hartree
48	RY(5)C1 s(57.98%)p0.28(16.14%)d0.45(25.88%)	0.000026789	2.102127979 Hartree
49	RY(6)C1 s(30.15%)p0.05(1.64%)d2.26(68.21%)	0.000003352	1.682298033 Hartree
50	RY(7)C1 s(0.00%)p1.00(7.83%)d11.77(92.17%)	0.000001219	1.816777199 Hartree
51	RY(8)C1 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000000000	1.598461393 Hartree
52	RY(9)C1 s(41.07%)p0.06(2.35%)d1.38(56.59%)	0.000000011	1.521552777 Hartree
53	RY(10)C1 s(11.92%)p0.11(1.29%)d7.28(86.79%)	0.000000114	2.822171010 Hartree
54	RY(1)C2 s(1.61%)p57.01(91.95%)d3.99(6.43%)	0.000000448	1.984272980 Hartree
55	RY(2)C2 s(0.25%)p99.99(95.12%)d18.39(4.63%)	0.005032142	0.991960886 Hartree
56	RY(3)C2 s(0.00%)p1.00(58.05%)d0.72(41.95%)	0.002570642	0.649853342 Hartree
57	RY(4)C2 s(59.68%)p0.05(3.00%)d0.63(37.32%)	0.000640533	0.995290475 Hartree
58	RY(5)C2 s(8.59%)p0.74(6.38%)d9.90(85.03%)	0.000135543	2.327941072 Hartree
59	RY(6)C2 s(93.54%)p0.01(1.01%)d0.06(5.45%)	0.000081564	2.191865585 Hartree
60	RY(7)C2 s(0.00%)p1.00(41.06%)d1.44(58.94%)	0.000025582	1.776683795 Hartree
61	RY(8)C2 s(30.57%)p0.08(2.38%)d2.19(67.05%)	0.000003938	1.221340225 Hartree
62	RY(9)C2 s(0.00%)p1.00(0.95%)d99.99(99.05%)	0.000001439	2.459148090 Hartree
63	RY(10)C2 s(5.78%)p0.06(0.35%)d16.25(93.87%)	0.000000000	1.592192628 Hartree
64	RY(1)C3 s(3.70%)p24.38(90.10%)d1.68(6.21%)	0.000000353	2.250437082 Hartree
65	RY(2)C3 s(0.01%)p1.00(95.36%)d0.05(4.63%)	0.005479687	0.996610800 Hartree
66	RY(3)C3 s(0.00%)p1.00(0.87%)d99.99(99.13%)	0.003206129	0.702110971 Hartree
67	RY(4)C3 s(49.06%)p0.16(7.83%)d0.88(43.11%)	0.001032395	1.720790865 Hartree
68	RY(5)C3 s(0.00%)p1.00(99.17%)d0.01(0.83%)	0.000135604	2.017856832 Hartree
69	RY(6)C3 s(85.94%)p0.01(0.59%)d0.16(13.47%)	0.000099620	0.437941431 Hartree
70	RY(7)C3 s(1.33%)p3.63(4.83%)d70.60(93.84%)	0.000088064	1.706585372 Hartree
71	RY(8)C3 s(18.64%)p0.02(0.32%)d4.35(81.04%)	0.000014250	2.029796890 Hartree
72	RY(9)C3 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000001103	2.267145135 Hartree
73	RY(10)C3 s(41.34%)p0.03(1.17%)d1.39(57.49%)	0.000000000	1.574872471 Hartree
74	RY(1)C4 s(2.26%)p40.54(91.48%)d2.78(6.26%)	0.000000954	2.941845284 Hartree
75	RY(2)C4 s(0.00%)p1.00(96.72%)d0.03(3.28%)	0.005195772	1.016479223 Hartree
76	RY(3)C4 s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.003059390	0.653544215 Hartree
77	RY(4)C4 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000695446	0.438350737 Hartree
78	RY(5)C4 s(66.62%)p0.08(5.60%)d0.42(27.78%)	0.000283783	1.744190723 Hartree
79	RY(6)C4 s(88.18%)p0.00(0.12%)d0.13(11.70%)	0.000153028	2.168740860 Hartree
80	RY(7)C4 s(0.00%)p1.00(3.35%)d28.81(96.65%)	0.000054891	1.800550831 Hartree
81	RY(8)C4 s(39.92%)p0.07(2.73%)d1.44(57.35%)	0.000023980	2.115179385 Hartree
82	RY(9)C4 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000004238	2.789398641 Hartree
83	RY(10)C4 s(3.01%)p0.07(0.20%)d32.10(96.79%)	0.000000000	1.602121347 Hartree
84	RY(1)C5 s(3.70%)p24.38(90.10%)d1.68(6.21%)	0.000000316	2.206500127 Hartree
85	RY(2)C5 s(0.01%)p1.00(95.36%)d0.05(4.63%)	0.005479687	0.996610800 Hartree
86	RY(3)C5 s(0.00%)p1.00(1.16%)d85.16(98.84%)	0.003206129	0.702110971 Hartree
87	RY(4)C5 s(49.06%)p0.16(7.83%)d0.88(43.11%)	0.000875699	1.717042898 Hartree
88	RY(5)C5 s(0.00%)p1.00(98.84%)d0.01(1.16%)	0.000135604	2.017856832 Hartree
89	RY(6)C5 s(85.94%)p0.01(0.59%)d0.16(13.47%)	0.000098321	0.442406949 Hartree
90	RY(7)C5 s(1.33%)p3.63(4.83%)d70.60(93.84%)	0.000088064	1.706585372 Hartree
91	RY(8)C5 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000014250	2.029796890 Hartree
92	RY(9)C5 s(41.34%)p0.03(1.17%)d1.39(57.49%)	0.000000000	1.574872471 Hartree
93	RY(10)C5 s(18.64%)p0.02(0.32%)d4.35(81.04%)	0.000000954	2.941845351 Hartree
94	RY(1)C6 s(1.61%)p57.01(91.95%)d3.99(6.43%)	0.000001103	2.267145067 Hartree
95	RY(2)C6 s(0.25%)p99.99(95.12%)d18.39(4.63%)	0.005032142	0.991960886 Hartree
96	RY(3)C6 s(0.00%)p1.00(58.05%)d0.72(41.95%)	0.002570642	0.649853342 Hartree
97	RY(4)C6 s(59.68%)p0.05(3.00%)d0.63(37.32%)	0.000640533	0.995290475 Hartree
98	RY(5)C6 s(8.59%)p0.74(6.38%)d9.90(85.03%)	0.000135543	2.327941073 Hartree
99	RY(6)C6 s(93.54%)p0.01(1.01%)d0.06(5.45%)	0.000081564	2.191865585 Hartree
100	RY(7)C6 s(0.00%)p1.00(41.06%)d1.44(58.94%)	0.000025582	1.776683796 Hartree
101	RY(8)C6 s(30.57%)p0.08(2.38%)d2.19(67.05%)	0.000003938	1.221340225 Hartree
102	RY(9)C6 s(0.00%)p1.00(0.95%)d99.99(99.05%)	0.000001439	2.459148089 Hartree
103	RY(10)C6 s(5.78%)p0.06(0.35%)d16.25(93.87%)	0.000000000	1.592192628 Hartree
104	RY(1)C7 s(0.77%)p99.99(92.58%)d8.68(6.66%)	0.000000353	2.250437081 Hartree
105	RY(2)C7 s(9.55%)p8.92(85.22%)d0.55(5.23%)	0.003933541	0.936168940 Hartree
106	RY(3)C7 s(0.00%)p1.00(92.22%)d0.08(7.78%)	0.000416501	0.600032200 Hartree
107	RY(4)C7 s(48.61%)p0.02(1.02%)d1.04(50.37%)	0.000261202	0.486241739 Hartree
108	RY(5)C7 s(57.98%)p0.28(16.14%)d0.45(25.88%)	0.000026789	2.102127979 Hartree
109	RY(6)C7 s(30.15%)p0.05(1.64%)d2.26(68.21%)	0.000003352	1.682298035 Hartree
110	RY(7)C7 s(0.00%)p1.00(7.83%)d11.77(92.17%)	0.000001219	1.816777203 Hartree
111	RY(8)C7 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000000000	1.598461393 Hartree
112	RY(9)C7 s(41.07%)p0.06(2.35%)d1.38(56.59%)	0.000000011	1.521552777 Hartree
113	RY(10)C7 s(11.92%)p0.11(1.29%)d7.28(86.79%)	0.000000114	2.822171001 Hartree
114	RY(1)H8 s(100.00%)	0.000000448	1.984272982 Hartree
115	RY(1)H9 s(100.00%)	0.000359146	0.457917388 Hartree
116	RY(1)H10 s(100.00%)	0.000663898	0.471372063 Hartree
117	RY(1)H11 s(100.00%)	0.000763155	0.448483636 Hartree
118	RY(1)H12 s(100.00%)	0.001087691	0.450071511 Hartree
119	RY(1)H13 s(100.00%)	0.000827694	0.449068990 Hartree
120	RY(1)H14 s(100.00%)	0.001087691	0.450071511 Hartree
121	RY(1)H15 s(100.00%)	0.000763155	0.448483636 Hartree
122	RY(1)H16 s(100.00%)	0.000663898	0.471372063 Hartree
123		0.000359146	0.457917388 Hartree

Natural Bond Orbitals

Display Range		- / 123
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1878	1.999997788	-10.391695495 Hartree
2	CR(1)C2	1879	1.999997792	-10.378692481 Hartree
3	CR(1)C3	1880	1.999997984	-10.418882957 Hartree
4	CR(1)C4	1881	1.999997828	-10.386303851 Hartree
5	CR(1)C5	1882	1.999997984	-10.418882957 Hartree
6	CR(1)C6	1883	1.999997792	-10.378692481 Hartree
7	CR(1)C7	1884	1.999997788	-10.391695495 Hartree
8	BD(1)C1-C2	1885, 1886	1.990454812	-0.796809246 Hartree
9	BD(2)C1-C2	1887, 1888	1.707614178	-0.437571152 Hartree
10	BD(1)C1-H15	1889, 1890	1.988435385	-0.668761115 Hartree
11	BD(1)C1-H16	1891, 1892	1.988214342	-0.663915870 Hartree
12	BD(1)C2-C3	1893, 1894	1.984059121	-0.776210486 Hartree
13	BD(1)C2-H14	1895, 1896	1.980230234	-0.659120112 Hartree
14	BD(1)C3-C4	1897, 1898	1.984229882	-0.793539711 Hartree
15	BD(2)C3-C4	1899, 1900	1.549247789	-0.435757718 Hartree
16	BD(1)C3-H13	1901, 1902	1.981061962	-0.681807735 Hartree
17	BD(1)C4-C5	1903, 1904	1.984229882	-0.793539711 Hartree
18	BD(1)C4-H12	1905, 1906	1.979559942	-0.667116434 Hartree
19	BD(1)C5-C6	1907, 1908	1.984059121	-0.776210486 Hartree
20	BD(1)C5-H11	1909, 1910	1.981061962	-0.681807735 Hartree
21	BD(1)C6-C7	1911, 1912	1.990454812	-0.796809246 Hartree
22	BD(2)C6-C7	1913, 1914	1.707614178	-0.437571152 Hartree
23	BD(1)C6-H10	1915, 1916	1.980230234	-0.659120112 Hartree
24	BD(1)C7-H8	1917, 1918	1.988214342	-0.663915870 Hartree
25	BD(1)C7-H9	1919, 1920	1.988435385	-0.668761115 Hartree
26	LV(1)C5	1919, 1920	0.751473038	-0.298986149 Hartree
27	BD*(1)C1-C2		0.005636940	0.443150005 Hartree
28	BD*(2)C1-C2		0.036691310	-0.139843153 Hartree
29	BD*(1)C1-H15		0.007224656	0.304719289 Hartree
30	BD*(1)C1-H16		0.004429126	0.320050968 Hartree
31	BD*(1)C2-C3		0.015445854	0.348414284 Hartree
32	BD*(1)C2-H14		0.017012213	0.307980871 Hartree
33	BD*(1)C3-C4		0.011102556	0.388714481 Hartree
34	BD*(2)C3-C4		0.205771567	-0.159593093 Hartree
35	BD*(1)C3-H13		0.015481709	0.278788963 Hartree
36	BD*(1)C4-C5		0.011102556	0.388714481 Hartree
37	BD*(1)C4-H12		0.017040395	0.293802993 Hartree
38	BD*(1)C5-C6		0.015445854	0.348414284 Hartree
39	BD*(1)C5-H11		0.015481709	0.278788963 Hartree
40	BD*(1)C6-C7		0.005636940	0.443150005 Hartree
41	BD*(2)C6-C7		0.036691310	-0.139843153 Hartree
42	BD*(1)C6-H10		0.017012213	0.307980871 Hartree
43	BD*(1)C7-H8		0.004429126	0.320050968 Hartree
44	BD*(1)C7-H9		0.007224656	0.304719289 Hartree
45	RY(1)C1	1921	0.003933541	0.936168940 Hartree
46	RY(2)C1	1922	0.000416501	0.600032200 Hartree
47	RY(3)C1	1923	0.000261202	0.486241739 Hartree
48	RY(4)C1	1924	0.000026789	2.102127979 Hartree
49	RY(5)C1	1925	0.000003352	1.682298033 Hartree
50	RY(6)C1	1926	0.000001219	1.816777199 Hartree
51	RY(7)C1	1927	0.000000000	1.598461393 Hartree
52	RY(8)C1	1928	0.000000011	1.521552777 Hartree
53	RY(9)C1	1929	0.000000114	2.822171010 Hartree
54	RY(10)C1	1930	0.000000448	1.984272980 Hartree
55	RY(1)C2	1931	0.005032142	0.991960886 Hartree
56	RY(2)C2	1932	0.002570642	0.649853342 Hartree
57	RY(3)C2	1933	0.000640533	0.995290475 Hartree
58	RY(4)C2	1934	0.000135543	2.327941072 Hartree
59	RY(5)C2	1935	0.000081564	2.191865585 Hartree
60	RY(6)C2	1936	0.000025582	1.776683795 Hartree
61	RY(7)C2	1937	0.000003938	1.221340225 Hartree
62	RY(8)C2	1938	0.000001439	2.459148090 Hartree
63	RY(9)C2	1939	0.000000000	1.592192628 Hartree
64	RY(10)C2	1940	0.000000353	2.250437082 Hartree
65	RY(1)C3	1941	0.005479687	0.996610800 Hartree
66	RY(2)C3	1942	0.003206129	0.702110971 Hartree
67	RY(3)C3	1943	0.001032395	1.720790865 Hartree
68	RY(4)C3	1944	0.000135604	2.017856832 Hartree
69	RY(5)C3	1945	0.000099620	0.437941431 Hartree
70	RY(6)C3	1946	0.000088064	1.706585372 Hartree
71	RY(7)C3	1947	0.000014250	2.029796890 Hartree
72	RY(8)C3	1948	0.000001103	2.267145135 Hartree
73	RY(9)C3	1949	0.000000000	1.574872471 Hartree
74	RY(10)C3	1950	0.000000954	2.941845284 Hartree
75	RY(1)C4	1951	0.005195772	1.016479223 Hartree
76	RY(2)C4	1952	0.003059390	0.653544215 Hartree
77	RY(3)C4	1953	0.000695446	0.438350737 Hartree
78	RY(4)C4	1954	0.000283783	1.744190723 Hartree
79	RY(5)C4	1955	0.000153028	2.168740860 Hartree
80	RY(6)C4	1956	0.000054891	1.800550831 Hartree
81	RY(7)C4	1957	0.000023980	2.115179385 Hartree
82	RY(8)C4	1958	0.000004238	2.789398641 Hartree
83	RY(9)C4	1959	0.000000000	1.602121347 Hartree
84	RY(10)C4	1960	0.000000316	2.206500127 Hartree
85	RY(1)C5	1961	0.005479687	0.996610800 Hartree
86	RY(2)C5	1962	0.003206129	0.702110971 Hartree
87	RY(3)C5	1963	0.000875699	1.717042898 Hartree
88	RY(4)C5	1964	0.000135604	2.017856832 Hartree
89	RY(5)C5	1965	0.000098321	0.442406949 Hartree
90	RY(6)C5	1966	0.000088064	1.706585372 Hartree
91	RY(7)C5	1967	0.000014250	2.029796890 Hartree
92	RY(8)C5	1968	0.000000000	1.574872471 Hartree
93	RY(9)C5	1969	0.000000954	2.941845351 Hartree
94	RY(10)C5	1970	0.000001103	2.267145067 Hartree
95	RY(1)C6	1971	0.005032142	0.991960886 Hartree
96	RY(2)C6	1972	0.002570642	0.649853342 Hartree
97	RY(3)C6	1973	0.000640533	0.995290475 Hartree
98	RY(4)C6	1974	0.000135543	2.327941073 Hartree
99	RY(5)C6	1975	0.000081564	2.191865585 Hartree
100	RY(6)C6	1976	0.000025582	1.776683796 Hartree
101	RY(7)C6	1977	0.000003938	1.221340225 Hartree
102	RY(8)C6	1978	0.000001439	2.459148089 Hartree
103	RY(9)C6	1979	0.000000000	1.592192628 Hartree
104	RY(10)C6	1980	0.000000353	2.250437081 Hartree
105	RY(1)C7	1981	0.003933541	0.936168940 Hartree
106	RY(2)C7	1982	0.000416501	0.600032200 Hartree
107	RY(3)C7	1983	0.000261202	0.486241739 Hartree
108	RY(4)C7	1984	0.000026789	2.102127979 Hartree
109	RY(5)C7	1985	0.000003352	1.682298035 Hartree
110	RY(6)C7	1986	0.000001219	1.816777203 Hartree
111	RY(7)C7	1987	0.000000000	1.598461393 Hartree
112	RY(8)C7	1988	0.000000011	1.521552777 Hartree
113	RY(9)C7	1989	0.000000114	2.822171001 Hartree
114	RY(10)C7	1990	0.000000448	1.984272982 Hartree
115	RY(1)H8	1991	0.000359146	0.457917388 Hartree
116	RY(1)H9	1992	0.000663898	0.471372063 Hartree
117	RY(1)H10	1993	0.000763155	0.448483636 Hartree
118	RY(1)H11	1994	0.001087691	0.450071511 Hartree
119	RY(1)H12	1995	0.000827694	0.449068990 Hartree
120	RY(1)H13	1996	0.001087691	0.450071511 Hartree
121	RY(1)H14	1997	0.000763155	0.448483636 Hartree
122	RY(1)H15	1998	0.000663898	0.471372063 Hartree
123	RY(1)H16	1999	0.000359146	0.457917388 Hartree

Quote