WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C7H10N(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-327.2658142 Hartree
Dipole Moment	8.7842 Debye
Server	short (2750753)
CPU time	51.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.1339943	0.17125161634
b	1.3456327	0.04488547540
c	1.0804755	0.03604078325

Display Range		- / 140
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.67053 Hartree
2	-	2	-10.41919 Hartree
3	-	2	-10.36885 Hartree
4	-	2	-10.36753 Hartree
5	-	2	-10.35466 Hartree
6	-	2	-10.34856 Hartree
7	-	2	-10.34793 Hartree
8	-	2	-10.30302 Hartree
9	-	2	-1.18241 Hartree
10	-	2	-1.00006 Hartree
11	-	2	-0.91507 Hartree
12	-	2	-0.89982 Hartree
13	-	2	-0.82518 Hartree
14	-	2	-0.79056 Hartree
15	-	2	-0.76516 Hartree
16	-	2	-0.74754 Hartree
17	-	2	-0.73697 Hartree
18	-	2	-0.69570 Hartree
19	-	2	-0.62044 Hartree
20	-	2	-0.60515 Hartree
21	-	2	-0.58310 Hartree
22	-	2	-0.57796 Hartree
23	-	2	-0.54461 Hartree
24	-	2	-0.51857 Hartree
25	-	2	-0.50474 Hartree
26	-	2	-0.49207 Hartree
27	-	2	-0.48991 Hartree
28	-	2	-0.40371 Hartree
29	-	2	-0.39759 Hartree
30	-	0	-0.17250 Hartree
31	-	0	-0.16998 Hartree
32	-	0	-0.16500 Hartree
33	-	0	-0.11277 Hartree
34	-	0	-0.09577 Hartree
35	-	0	-0.07361 Hartree
36	-	0	-0.01092 Hartree
37	-	0	-0.00408 Hartree
38	-	0	0.00308 Hartree
39	-	0	0.00749 Hartree
40	-	0	0.03705 Hartree
41	-	0	0.04100 Hartree
42	-	0	0.06177 Hartree
43	-	0	0.07816 Hartree
44	-	0	0.08337 Hartree
45	-	0	0.14607 Hartree
46	-	0	0.15257 Hartree
47	-	0	0.16507 Hartree
48	-	0	0.19055 Hartree
49	-	0	0.31410 Hartree
50	-	0	0.34457 Hartree
51	-	0	0.35962 Hartree
52	-	0	0.36244 Hartree
53	-	0	0.37532 Hartree
54	-	0	0.39153 Hartree
55	-	0	0.40271 Hartree
56	-	0	0.42890 Hartree
57	-	0	0.43773 Hartree
58	-	0	0.44329 Hartree
59	-	0	0.44874 Hartree
60	-	0	0.46769 Hartree
61	-	0	0.47281 Hartree
62	-	0	0.50763 Hartree
63	-	0	0.52579 Hartree
64	-	0	0.56514 Hartree
65	-	0	0.56647 Hartree
66	-	0	0.57137 Hartree
67	-	0	0.59065 Hartree
68	-	0	0.61273 Hartree
69	-	0	0.61344 Hartree
70	-	0	0.61564 Hartree
71	-	0	0.63747 Hartree
72	-	0	0.64042 Hartree
73	-	0	0.67626 Hartree
74	-	0	0.68779 Hartree
75	-	0	0.73049 Hartree
76	-	0	0.75145 Hartree
77	-	0	0.77518 Hartree
78	-	0	0.79757 Hartree
79	-	0	0.81428 Hartree
80	-	0	0.81936 Hartree
81	-	0	0.84403 Hartree
82	-	0	0.85753 Hartree
83	-	0	0.91535 Hartree
84	-	0	0.96642 Hartree
85	-	0	0.98516 Hartree
86	-	0	1.01821 Hartree
87	-	0	1.02752 Hartree
88	-	0	1.08985 Hartree
89	-	0	1.14932 Hartree
90	-	0	1.15246 Hartree
91	-	0	1.25290 Hartree
92	-	0	1.27250 Hartree
93	-	0	1.29225 Hartree
94	-	0	1.30322 Hartree
95	-	0	1.30627 Hartree
96	-	0	1.35045 Hartree
97	-	0	1.41818 Hartree
98	-	0	1.58367 Hartree
99	-	0	1.59001 Hartree
100	-	0	1.63372 Hartree
101	-	0	1.65656 Hartree
102	-	0	1.66817 Hartree
103	-	0	1.69560 Hartree
104	-	0	1.74705 Hartree
105	-	0	1.76698 Hartree
106	-	0	1.76873 Hartree
107	-	0	1.80283 Hartree
108	-	0	1.84248 Hartree
109	-	0	1.88311 Hartree
110	-	0	1.94045 Hartree
111	-	0	1.94959 Hartree
112	-	0	1.97212 Hartree
113	-	0	1.99139 Hartree
114	-	0	2.05274 Hartree
115	-	0	2.08779 Hartree
116	-	0	2.10473 Hartree
117	-	0	2.11864 Hartree
118	-	0	2.13880 Hartree
119	-	0	2.17431 Hartree
120	-	0	2.19767 Hartree
121	-	0	2.22455 Hartree
122	-	0	2.24077 Hartree
123	-	0	2.41311 Hartree
124	-	0	2.41382 Hartree
125	-	0	2.44619 Hartree
126	-	0	2.54757 Hartree
127	-	0	2.58988 Hartree
128	-	0	2.59553 Hartree
129	-	0	2.60127 Hartree
130	-	0	2.71674 Hartree
131	-	0	2.87190 Hartree
132	-	0	3.16314 Hartree
133	-	0	3.56135 Hartree
134	-	0	3.89259 Hartree
135	-	0	3.94711 Hartree
136	-	0	3.95840 Hartree
137	-	0	4.10364 Hartree
138	-	0	4.16467 Hartree
139	-	0	4.24594 Hartree
140	-	0	4.51667 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.69394
2	C	0.01948
3	C	-0.20034
4	C	-0.24003
5	C	0.06828
6	C	-0.23336
7	C	-0.20549
8	H	0.26886
9	H	0.25173
10	N	-0.82290
11	H	0.49431
12	H	0.49595
13	H	0.49595
14	H	0.25505
15	H	0.26914
16	H	0.25156
17	H	0.26287
18	H	0.26287

Display Range		- / 140
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999393991	-10.172780859 Hartree
2	C1 Val(2S)	1.109064142	-0.378396372 Hartree
3	C1 Ryd(3S)	0.000176364	1.184376646 Hartree
4	C1 Ryd(4S)	0.000006138	4.094380565 Hartree
5	C1 Val(2p)	1.270975091	-0.206143176 Hartree
6	C1 Ryd(3p)	0.002574687	0.552316516 Hartree
7	C1 Val(2p)	1.045950470	-0.189737683 Hartree
8	C1 Ryd(3p)	0.001335055	0.421358595 Hartree
9	C1 Val(2p)	1.260947947	-0.204207104 Hartree
10	C1 Ryd(3p)	0.000327679	0.510472147 Hartree
11	C1 Ryd(3d)	0.000412197	1.957523736 Hartree
12	C1 Ryd(3d)	0.000764323	1.929619673 Hartree
13	C1 Ryd(3d)	0.000430837	1.784580272 Hartree
14	C1 Ryd(3d)	0.000847656	2.087720117 Hartree
15	C1 Ryd(3d)	0.000733286	2.014797666 Hartree
16	C2 Cor(1S)	1.999087614	-10.212500834 Hartree
17	C2 Val(2S)	0.915308906	-0.312796563 Hartree
18	C2 Ryd(3S)	0.000497097	0.878971129 Hartree
19	C2 Ryd(4S)	0.000039196	4.094673902 Hartree
20	C2 Val(2p)	1.068756442	-0.186614908 Hartree
21	C2 Ryd(3p)	0.003615678	0.756316127 Hartree
22	C2 Val(2p)	1.072032757	-0.192649735 Hartree
23	C2 Ryd(3p)	0.005125560	1.021858736 Hartree
24	C2 Val(2p)	0.912006543	-0.236752863 Hartree
25	C2 Ryd(3p)	0.000967255	0.551153225 Hartree
26	C2 Ryd(3d)	0.000908033	2.283528286 Hartree
27	C2 Ryd(3d)	0.000476348	1.774980118 Hartree
28	C2 Ryd(3d)	0.000705312	1.743823018 Hartree
29	C2 Ryd(3d)	0.000655985	2.244463539 Hartree
30	C2 Ryd(3d)	0.000339609	2.142223654 Hartree
31	C3 Cor(1S)	1.999054852	-10.205815546 Hartree
32	C3 Val(2S)	0.974747774	-0.330299621 Hartree
33	C3 Ryd(3S)	0.000663588	0.979196266 Hartree
34	C3 Ryd(4S)	0.000034785	3.962918388 Hartree
35	C3 Val(2p)	1.176930229	-0.201774590 Hartree
36	C3 Ryd(3p)	0.005103741	0.861143558 Hartree
37	C3 Val(2p)	1.068404166	-0.189237035 Hartree
38	C3 Ryd(3p)	0.003910904	0.701660474 Hartree
39	C3 Val(2p)	0.968435553	-0.249780209 Hartree
40	C3 Ryd(3p)	0.000314756	0.489802359 Hartree
41	C3 Ryd(3d)	0.000789254	2.196676546 Hartree
42	C3 Ryd(3d)	0.000355994	1.690476704 Hartree
43	C3 Ryd(3d)	0.000411201	1.741756531 Hartree
44	C3 Ryd(3d)	0.000741241	2.242299609 Hartree
45	C3 Ryd(3d)	0.000445215	2.133871756 Hartree
46	C4 Cor(1S)	1.999062805	-10.225670613 Hartree
47	C4 Val(2S)	0.973611847	-0.351598673 Hartree
48	C4 Ryd(3S)	0.000654739	0.994148656 Hartree
49	C4 Ryd(4S)	0.000030452	3.911974218 Hartree
50	C4 Val(2p)	1.146693506	-0.220681146 Hartree
51	C4 Ryd(3p)	0.004170787	0.853185775 Hartree
52	C4 Val(2p)	1.109401458	-0.216809659 Hartree
53	C4 Ryd(3p)	0.004401499	0.653191237 Hartree
54	C4 Val(2p)	0.998517767	-0.269899569 Hartree
55	C4 Ryd(3p)	0.000713948	0.469970232 Hartree
56	C4 Ryd(3d)	0.000909305	2.180336942 Hartree
57	C4 Ryd(3d)	0.000363316	1.671719334 Hartree
58	C4 Ryd(3d)	0.000515819	1.723289811 Hartree
59	C4 Ryd(3d)	0.000512032	2.217109576 Hartree
60	C4 Ryd(3d)	0.000470521	2.123386300 Hartree
61	C5 Cor(1S)	1.998858879	-10.289009945 Hartree
62	C5 Val(2S)	0.876501503	-0.362254463 Hartree
63	C5 Ryd(3S)	0.000836184	0.816363654 Hartree
64	C5 Ryd(4S)	0.000052262	3.992534381 Hartree
65	C5 Val(2p)	1.111076733	-0.246942677 Hartree
66	C5 Ryd(3p)	0.004502393	0.674118616 Hartree
67	C5 Val(2p)	0.766712324	-0.230408376 Hartree
68	C5 Ryd(3p)	0.003847499	0.898927178 Hartree
69	C5 Val(2p)	1.163027270	-0.305876943 Hartree
70	C5 Ryd(3p)	0.002743048	0.481799848 Hartree
71	C5 Ryd(3d)	0.000636023	2.216478288 Hartree
72	C5 Ryd(3d)	0.000783985	1.719866044 Hartree
73	C5 Ryd(3d)	0.000314722	1.707697203 Hartree
74	C5 Ryd(3d)	0.001371039	2.173228477 Hartree
75	C5 Ryd(3d)	0.000455437	2.087888481 Hartree
76	C6 Cor(1S)	1.999063377	-10.226688037 Hartree
77	C6 Val(2S)	0.973657997	-0.352366836 Hartree
78	C6 Ryd(3S)	0.000615399	1.001364674 Hartree
79	C6 Ryd(4S)	0.000031320	3.898716104 Hartree
80	C6 Val(2p)	1.142797836	-0.220613818 Hartree
81	C6 Ryd(3p)	0.004180983	0.854727128 Hartree
82	C6 Val(2p)	1.110846218	-0.218040874 Hartree
83	C6 Ryd(3p)	0.004220928	0.659568442 Hartree
84	C6 Val(2p)	0.994537247	-0.269911812 Hartree
85	C6 Ryd(3p)	0.000619190	0.465191238 Hartree
86	C6 Ryd(3d)	0.000912677	2.184694331 Hartree
87	C6 Ryd(3d)	0.000363035	1.669776718 Hartree
88	C6 Ryd(3d)	0.000523251	1.722104536 Hartree
89	C6 Ryd(3d)	0.000514475	2.211013533 Hartree
90	C6 Ryd(3d)	0.000471991	2.119422645 Hartree
91	C7 Cor(1S)	1.999055637	-10.205030640 Hartree
92	C7 Val(2S)	0.975044983	-0.330029792 Hartree
93	C7 Ryd(3S)	0.000619608	1.002193678 Hartree
94	C7 Ryd(4S)	0.000031826	3.938017073 Hartree
95	C7 Val(2p)	1.175562883	-0.200789706 Hartree
96	C7 Ryd(3p)	0.005150954	0.862701508 Hartree
97	C7 Val(2p)	1.067856436	-0.189405135 Hartree
98	C7 Ryd(3p)	0.003876810	0.698384131 Hartree
99	C7 Val(2p)	0.975127530	-0.249362237 Hartree
100	C7 Ryd(3p)	0.000425236	0.485393995 Hartree
101	C7 Ryd(3d)	0.000782016	2.200288545 Hartree
102	C7 Ryd(3d)	0.000359904	1.689186874 Hartree
103	C7 Ryd(3d)	0.000396658	1.742007190 Hartree
104	C7 Ryd(3d)	0.000753761	2.235899404 Hartree
105	C7 Ryd(3d)	0.000442188	2.133293552 Hartree
106	H8 Val(1S)	0.730415359	-0.029658539 Hartree
107	H8 Ryd(2S)	0.000726746	0.449866932 Hartree
108	H9 Val(1S)	0.747456394	-0.068810652 Hartree
109	H9 Ryd(2S)	0.000813918	0.422753840 Hartree
110	N10 Cor(1S)	1.999609884	-14.523292226 Hartree
111	N10 Val(2S)	1.415604653	-0.908087629 Hartree
112	N10 Ryd(3S)	0.000089143	1.370763772 Hartree
113	N10 Ryd(4S)	0.000007778	3.420695196 Hartree
114	N10 Val(2p)	1.500276665	-0.535804150 Hartree
115	N10 Ryd(3p)	0.001525046	0.659125543 Hartree
116	N10 Val(2p)	1.403911648	-0.513442030 Hartree
117	N10 Ryd(3p)	0.001143238	0.505952157 Hartree
118	N10 Val(2p)	1.496918697	-0.533974346 Hartree
119	N10 Ryd(3p)	0.000057813	0.586903814 Hartree
120	N10 Ryd(3d)	0.000707655	1.769844464 Hartree
121	N10 Ryd(3d)	0.000653566	1.786277464 Hartree
122	N10 Ryd(3d)	0.001190324	1.604373220 Hartree
123	N10 Ryd(3d)	0.000595886	2.006187991 Hartree
124	N10 Ryd(3d)	0.000608489	1.896041380 Hartree
125	H11 Val(1S)	0.504601755	-0.128823607 Hartree
126	H11 Ryd(2S)	0.001087563	0.399495879 Hartree
127	H12 Val(1S)	0.503000810	-0.125168103 Hartree
128	H12 Ryd(2S)	0.001049376	0.386556934 Hartree
129	H13 Val(1S)	0.503000810	-0.125168103 Hartree
130	H13 Ryd(2S)	0.001049376	0.386556934 Hartree
131	H14 Val(1S)	0.744123344	-0.065362579 Hartree
132	H14 Ryd(2S)	0.000824823	0.411733391 Hartree
133	H15 Val(1S)	0.730118940	-0.030077277 Hartree
134	H15 Ryd(2S)	0.000739373	0.439234409 Hartree
135	H16 Val(1S)	0.747787468	-0.017206708 Hartree
136	H16 Ryd(2S)	0.000655874	0.553462717 Hartree
137	H17 Val(1S)	0.736470906	-0.015166047 Hartree
138	H17 Ryd(2S)	0.000654434	0.538654174 Hartree
139	H18 Val(1S)	0.736470906	-0.015166047 Hartree
140	H18 Ryd(2S)	0.000654434	0.538654174 Hartree

Display Range		- / 140
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(25.66%)p2.90(74.29%)d0.00(0.05%)	0.951779979	-0.211223843 Hartree
2	BD(1)C2(C1) 2s(31.81%)p2.14(68.16%)d0.00(0.03%)	1.044122625	-0.254205945 Hartree
3	BD(1)C1(H16) 1s(24.95%)p3.01(74.99%)d0.00(0.06%)	1.245792570	-0.249006152 Hartree
4	BD(1)H16(C1) 16s(100.00%)	0.747787458	-0.017137862 Hartree
5	BD(1)C1(H17) 1s(24.68%)p3.05(75.26%)d0.00(0.06%)	1.246765899	-0.250583204 Hartree
6	BD(1)H17(C1) 17s(100.00%)	0.736470775	-0.014917432 Hartree
7	BD(1)C1(H18) 1s(24.68%)p3.05(75.26%)d0.00(0.06%)	1.246765899	-0.250583204 Hartree
8	BD(1)H18(C1) 18s(100.00%)	0.736470775	-0.014917432 Hartree
9	BD(1)C2(C3) 2s(34.02%)p1.94(65.94%)d0.00(0.04%)	1.006991367	-0.216482297 Hartree
10	BD(1)C3(C2) 3s(34.97%)p1.86(64.98%)d0.00(0.04%)	0.993328211	-0.204630326 Hartree
11	BD(1)C2(C7) 2s(34.14%)p1.93(65.82%)d0.00(0.04%)	1.006978882	-0.214421889 Hartree
12	BD(1)C7(C2) 7s(35.02%)p1.85(64.94%)d0.00(0.04%)	0.992488640	-0.203419265 Hartree
13	BD(1)C3(C4) 3s(33.79%)p1.96(66.17%)d0.00(0.04%)	0.969696569	-0.209217247 Hartree
14	BD(1)C4(C3) 4s(36.32%)p1.75(63.64%)d0.00(0.04%)	1.016171772	-0.230247265 Hartree
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.968714338	-0.249123112 Hartree
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.998711954	-0.270190698 Hartree
17	BD(1)C3(H15) 3s(31.20%)p2.20(68.75%)d0.00(0.05%)	1.260854964	-0.291278915 Hartree
18	BD(1)H15(C3) 15s(100.00%)	0.730116998	-0.029207017 Hartree
19	BD(1)C4(C5) 4s(33.58%)p1.98(66.38%)d0.00(0.05%)	0.969790652	-0.232283594 Hartree
20	BD(1)C5(C4) 5s(38.35%)p1.61(61.62%)d0.00(0.04%)	1.029483181	-0.267823134 Hartree
21	BD(1)C4(H14) 4s(30.05%)p2.33(69.89%)d0.00(0.06%)	1.247631662	-0.310519937 Hartree
22	BD(1)H14(C4) 14s(100.00%)	0.744121963	-0.064637265 Hartree
23	BD(1)C5(C6) 5s(38.41%)p1.60(61.56%)d0.00(0.03%)	1.029086142	-0.266126721 Hartree
24	BD(1)C6(C5) 6s(33.60%)p1.97(66.35%)d0.00(0.04%)	0.970108581	-0.232474869 Hartree
25	BD(1)C5(N10) 5s(23.18%)p3.31(76.67%)d0.01(0.14%)	0.698448428	-0.292101736 Hartree
26	BD(1)N10(C5) 10s(30.52%)p2.28(69.45%)d0.00(0.02%)	1.328452590	-0.595570973 Hartree
27	BD(1)C6(C7) 6s(36.36%)p1.75(63.60%)d0.00(0.04%)	1.017441031	-0.231212950 Hartree
28	BD(1)C7(C6) 7s(33.68%)p1.97(66.28%)d0.00(0.05%)	0.969075787	-0.209092837 Hartree
29	BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.994716563	-0.270024462 Hartree
30	BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.975416505	-0.248760521 Hartree
31	BD(1)C6(H9) 6s(29.99%)p2.33(69.96%)d0.00(0.06%)	1.243670280	-0.311345372 Hartree
32	BD(1)H9(C6) 9s(100.00%)	0.747454947	-0.068069229 Hartree
33	BD(1)C7(H8) 7s(31.26%)p2.20(68.69%)d0.00(0.05%)	1.260809052	-0.291187113 Hartree
34	BD(1)H8(C7) 8s(100.00%)	0.730413353	-0.028770994 Hartree
35	BD(1)N10(H11) 10s(23.37%)p3.28(76.58%)d0.00(0.05%)	1.495793770	-0.630215062 Hartree
36	BD(1)H11(N10) 11s(100.00%)	0.504594256	-0.126515682 Hartree
37	BD(1)N10(H12) 10s(23.02%)p3.34(76.92%)d0.00(0.05%)	1.498061398	-0.628946664 Hartree
38	BD(1)H12(N10) 12s(100.00%)	0.502989826	-0.122353755 Hartree
39	BD(1)N10(H13) 10s(23.02%)p3.34(76.92%)d0.00(0.05%)	1.498061398	-0.628946664 Hartree
40	BD(1)H13(N10) 13s(100.00%)	0.502989826	-0.122353755 Hartree
41	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999393983	-10.172644897 Hartree
42	CR(1)C2 s(100.00%)	1.999088188	-10.212817574 Hartree
43	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999058711	-10.206143850 Hartree
44	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999064071	-10.226110544 Hartree
45	CR(1)C5 s(100.00%)	1.998859020	-10.289379721 Hartree
46	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999064725	-10.227151204 Hartree
47	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999059430	-10.205377654 Hartree
48	CR(1)N10 s(100.00%)p0.00(0.00%)	1.999610520	-14.523392491 Hartree
49	LP*(1)C2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.912277258	-0.236588502 Hartree
50	LP(1)C5 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.163562137	-0.307659957 Hartree
51	RY*(1)C1 s(0.00%)p1.00(93.07%)d0.07(6.93%)	0.002484759	0.664142361 Hartree
52	RY*(2)C1 s(0.00%)p1.00(53.58%)d0.87(46.42%)	0.000566318	1.176507620 Hartree
53	RY*(3)C1 s(13.68%)p6.28(85.91%)d0.03(0.40%)	0.000333912	0.539959769 Hartree
54	RY*(4)C1 s(2.86%)p0.12(0.34%)d33.81(96.80%)	0.000017381	2.144530654 Hartree
55	RY*(5)C1 s(86.31%)p0.16(13.69%)d0.00(0.00%)	0.000009355	1.068757175 Hartree
56	RY*(6)C1 s(0.01%)p1.00(6.87%)d13.55(93.12%)	0.000001968	1.876347264 Hartree
57	RY*(7)C1 s(0.00%)p1.00(3.41%)d28.31(96.59%)	0.000007849	1.836835507 Hartree
58	RY*(8)C1 s(0.00%)p1.00(43.08%)d1.32(56.92%)	0.000009828	1.206824217 Hartree
59	RY*(9)C1 s(97.13%)p0.00(0.01%)d0.03(2.86%)	0.000005837	4.037873333 Hartree
60	RY*(10)C1 s(0.04%)p6.17(0.23%)d99.99(99.73%)	0.000004329	1.968144139 Hartree
61	RY*(1)C2 s(3.23%)p28.03(90.64%)d1.89(6.12%)	0.005183627	1.134916880 Hartree
62	RY*(2)C2 s(0.07%)p99.99(96.12%)d54.87(3.81%)	0.003296375	0.828273208 Hartree
63	RY*(3)C2 s(0.00%)p1.00(71.19%)d0.40(28.81%)	0.001306453	0.895524934 Hartree
64	RY*(4)C2 s(0.00%)p1.00(0.89%)d99.99(99.11%)	0.000469475	1.764153555 Hartree
65	RY*(5)C2 s(36.25%)p0.11(3.91%)d1.65(59.84%)	0.000365760	1.679097586 Hartree
66	RY*(6)C2 s(58.58%)p0.04(2.53%)d0.66(38.90%)	0.000231783	1.401610603 Hartree
67	RY*(7)C2 s(0.00%)p1.00(27.95%)d2.58(72.05%)	0.000102272	1.410113511 Hartree
68	RY*(8)C2 s(21.82%)p0.24(5.23%)d3.34(72.95%)	0.000060973	2.588301366 Hartree
69	RY*(9)C2 s(52.58%)p0.03(1.66%)d0.87(45.76%)	0.000039470	3.147735207 Hartree
70	RY*(10)C2 s(27.49%)p0.00(0.00%)d2.64(72.50%)	0.000007826	2.635466189 Hartree
71	RY*(1)C3 s(0.02%)p99.99(93.14%)d99.99(6.84%)	0.004783865	1.110965825 Hartree
72	RY*(2)C3 s(0.13%)p99.99(97.32%)d18.99(2.55%)	0.002661886	0.622807306 Hartree
73	RY*(3)C3 s(0.00%)p1.00(12.76%)d6.84(87.24%)	0.000514374	1.615014562 Hartree
74	RY*(4)C3 s(93.29%)p0.01(0.61%)d0.07(6.10%)	0.000308460	0.987170734 Hartree
75	RY*(5)C3 s(0.00%)p1.00(75.97%)d0.32(24.03%)	0.000283151	0.756173532 Hartree
76	RY*(6)C3 s(5.57%)p0.33(1.83%)d16.61(92.59%)	0.000065084	2.127303321 Hartree
77	RY*(7)C3 s(54.34%)p0.02(0.84%)d0.82(44.81%)	0.000039159	3.269387784 Hartree
78	RY*(8)C3 s(7.06%)p0.90(6.34%)d12.27(86.61%)	0.000020659	2.086885595 Hartree
79	RY*(9)C3 s(0.00%)p1.00(11.31%)d7.84(88.69%)	0.000005640	1.550190404 Hartree
80	RY*(10)C3 s(39.62%)p0.00(0.02%)d1.52(60.36%)	0.000008181	2.857389579 Hartree
81	RY*(1)C4 s(0.05%)p99.99(93.66%)d99.99(6.29%)	0.004161176	1.065187171 Hartree
82	RY*(2)C4 s(0.33%)p99.99(96.87%)d8.52(2.81%)	0.002686908	0.599110281 Hartree
83	RY*(3)C4 s(0.00%)p1.00(48.24%)d1.07(51.76%)	0.001061626	1.132171948 Hartree
84	RY*(4)C4 s(0.00%)p1.00(43.19%)d1.32(56.81%)	0.000336527	1.165959662 Hartree
85	RY*(5)C4 s(98.04%)p0.01(0.50%)d0.01(1.46%)	0.000275221	0.925750659 Hartree
86	RY*(6)C4 s(4.80%)p0.75(3.60%)d19.08(91.60%)	0.000075001	2.238314575 Hartree
87	RY*(7)C4 s(57.49%)p0.01(0.49%)d0.73(42.02%)	0.000032214	3.210822376 Hartree
88	RY*(8)C4 s(1.73%)p2.86(4.95%)d53.88(93.32%)	0.000021787	2.064430862 Hartree
89	RY*(9)C4 s(0.00%)p1.00(8.60%)d10.63(91.40%)	0.000000743	1.567138896 Hartree
90	RY*(10)C4 s(37.61%)p0.00(0.03%)d1.66(62.37%)	0.000008488	2.814118029 Hartree
91	RY*(1)C5 s(0.16%)p99.99(94.42%)d33.71(5.42%)	0.004694156	0.773731514 Hartree
92	RY*(2)C5 s(8.64%)p9.12(78.79%)d1.46(12.58%)	0.003552092	1.142325252 Hartree
93	RY*(3)C5 s(0.00%)p1.00(93.98%)d0.06(6.02%)	0.002359602	0.556395465 Hartree
94	RY*(4)C5 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000782747	1.718095547 Hartree
95	RY*(5)C5 s(43.78%)p0.46(20.15%)d0.82(36.07%)	0.000344712	1.134426940 Hartree
96	RY*(6)C5 s(36.32%)p0.05(1.76%)d1.70(61.91%)	0.000183328	1.667073983 Hartree
97	RY*(7)C5 s(0.00%)p1.00(5.88%)d16.02(94.12%)	0.000164539	1.636655097 Hartree
98	RY*(8)C5 s(7.81%)p0.56(4.37%)d11.25(87.83%)	0.000142160	2.024792680 Hartree
99	RY*(9)C5 s(84.26%)p0.00(0.18%)d0.18(15.56%)	0.000049392	3.729911145 Hartree
100	RY*(10)C5 s(19.09%)p0.03(0.49%)d4.21(80.42%)	0.000007665	2.374093413 Hartree
101	RY*(1)C6 s(0.03%)p99.99(93.17%)d99.99(6.81%)	0.004074809	1.077776456 Hartree
102	RY*(2)C6 s(0.43%)p99.99(97.34%)d5.24(2.24%)	0.002551903	0.595376454 Hartree
103	RY*(3)C6 s(0.00%)p1.00(38.26%)d1.61(61.74%)	0.000946796	1.262296656 Hartree
104	RY*(4)C6 s(0.00%)p1.00(53.09%)d0.88(46.91%)	0.000379318	1.033964700 Hartree
105	RY*(5)C6 s(97.97%)p0.00(0.47%)d0.02(1.56%)	0.000265013	0.920410349 Hartree
106	RY*(6)C6 s(5.53%)p0.56(3.09%)d16.51(91.38%)	0.000073793	2.260944816 Hartree
107	RY*(7)C6 s(52.63%)p0.01(0.32%)d0.89(47.05%)	0.000032996	3.146994149 Hartree
108	RY*(8)C6 s(2.45%)p2.33(5.71%)d37.52(91.85%)	0.000020922	2.039520746 Hartree
109	RY*(9)C6 s(0.00%)p1.00(8.69%)d10.51(91.31%)	0.000000046	1.560923785 Hartree
110	RY*(10)C6 s(41.01%)p0.00(0.00%)d1.44(58.98%)	0.000009149	2.872958716 Hartree
111	RY*(1)C7 s(0.07%)p99.99(93.11%)d92.85(6.82%)	0.004777768	1.103006439 Hartree
112	RY*(2)C7 s(0.03%)p99.99(97.87%)d74.15(2.10%)	0.002555552	0.618174928 Hartree
113	RY*(3)C7 s(0.00%)p1.00(35.35%)d1.83(64.65%)	0.000580327	1.315474581 Hartree
114	RY*(4)C7 s(0.00%)p1.00(57.88%)d0.73(42.12%)	0.000299573	1.007791733 Hartree
115	RY*(5)C7 s(86.90%)p0.00(0.30%)d0.15(12.80%)	0.000280750	1.080405855 Hartree
116	RY*(6)C7 s(9.23%)p0.19(1.73%)d9.65(89.04%)	0.000065922	2.076684351 Hartree
117	RY*(7)C7 s(51.21%)p0.01(0.65%)d0.94(48.13%)	0.000042278	3.219462300 Hartree
118	RY*(8)C7 s(9.33%)p0.69(6.42%)d9.03(84.25%)	0.000014009	2.040377965 Hartree
119	RY*(9)C7 s(0.00%)p1.00(6.81%)d13.67(93.19%)	0.000012924	1.592720030 Hartree
120	RY*(10)C7 s(43.26%)p0.00(0.02%)d1.31(56.72%)	0.000007913	2.916487648 Hartree
121	RY*(1)H8 s(100.00%)	0.000728751	0.448979387 Hartree
122	RY*(1)H9 s(100.00%)	0.000815365	0.422012417 Hartree
123	RY*(1)N10 s(0.01%)p1.00(81.85%)d0.22(18.14%)	0.001751897	0.863235521 Hartree
124	RY*(2)N10 s(0.00%)p1.00(1.23%)d80.06(98.77%)	0.000852012	1.663462897 Hartree
125	RY*(3)N10 s(24.63%)p2.92(71.89%)d0.14(3.48%)	0.000187438	0.783724039 Hartree
126	RY*(4)N10 s(0.00%)p1.00(75.89%)d0.32(24.11%)	0.000052495	0.739342584 Hartree
127	RY*(5)N10 s(9.27%)p0.02(0.15%)d9.77(90.58%)	0.000025403	2.112268662 Hartree
128	RY*(6)N10 s(59.01%)p0.47(27.46%)d0.23(13.52%)	0.000023270	1.348688784 Hartree
129	RY*(7)N10 s(0.00%)p1.00(22.95%)d3.36(77.05%)	0.000006124	1.570990225 Hartree
130	RY*(8)N10 s(0.79%)p22.98(18.05%)d99.99(81.17%)	0.000014757	1.602404622 Hartree
131	RY*(9)N10 s(90.68%)p0.00(0.15%)d0.10(9.17%)	0.000000681	3.161613727 Hartree
132	RY*(10)N10 s(15.68%)p0.03(0.49%)d5.35(83.83%)	0.000006730	1.752905414 Hartree
133	RY*(1)H11 s(100.00%)	0.001095062	0.397187955 Hartree
134	RY*(1)H12 s(100.00%)	0.001060359	0.383742585 Hartree
135	RY*(1)H13 s(100.00%)	0.001060359	0.383742585 Hartree
136	RY*(1)H14 s(100.00%)	0.000826203	0.411008077 Hartree
137	RY*(1)H15 s(100.00%)	0.000741315	0.438364149 Hartree
138	RY*(1)H16 s(100.00%)	0.000655885	0.553393870 Hartree
139	RY*(1)H17 s(100.00%)	0.000654565	0.538405559 Hartree
140	RY*(1)H18 s(100.00%)	0.000654565	0.538405559 Hartree

Display Range		- / 140
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1271, 1272	1.983562782	-0.726161541 Hartree
2	BD(1)C1-H16	1273, 1274	1.990512886	-0.616340911 Hartree
3	BD(1)C1-H17	1275, 1276	1.977996699	-0.615398617 Hartree
4	BD(1)C1-H18	1277, 1278	1.977996699	-0.615398617 Hartree
5	BD(1)C2-C3	1279, 1280	1.980487467	-0.821550856 Hartree
6	BD(1)C2-C7	1281, 1282	1.980520237	-0.821006367 Hartree
7	BD(1)C3-C4	1283, 1284	1.974771191	-0.827108209 Hartree
8	BD(2)C3-C4	1285, 1286	1.665192104	-0.393682302 Hartree
9	BD(1)C3-H15	1287, 1288	1.981376084	-0.660402206 Hartree
10	BD(1)C4-C5	1289, 1290	1.979812363	-0.860756444 Hartree
11	BD(1)C4-H14	1291, 1292	1.981692888	-0.684568166 Hartree
12	BD(1)C5-C6	1293, 1294	1.979980676	-0.860571406 Hartree
13	BD(1)C5-N10	1295, 1296	1.995059698	-0.949264438 Hartree
14	BD(1)C6-C7	1297, 1298	1.974960451	-0.827693868 Hartree
15	BD(2)C6-C7	1299, 1300	1.651895269	-0.392910479 Hartree
16	BD(1)C6-H9	1301, 1302	1.980848933	-0.686355878 Hartree
17	BD(1)C7-H8	1303, 1304	1.981417037	-0.659909861 Hartree
18	BD(1)N10-H11	1305, 1306	1.994050206	-0.883141267 Hartree
19	BD(1)N10-H12	1307, 1308	1.991586152	-0.880419729 Hartree
20	BD(1)N10-H13	1309, 1310	1.991586152	-0.880419729 Hartree
21	CR(1)C1	1311	1.999393983	-10.172644897 Hartree
22	CR(1)C2	1312	1.999088188	-10.212817574 Hartree
23	CR(1)C3	1313	1.999058711	-10.206143850 Hartree
24	CR(1)C4	1314	1.999064071	-10.226110544 Hartree
25	CR(1)C5	1315	1.998859020	-10.289379721 Hartree
26	CR(1)C6	1316	1.999064725	-10.227151204 Hartree
27	CR(1)C7	1317	1.999059430	-10.205377654 Hartree
28	CR(1)N10	1318	1.999610520	-14.523392491 Hartree
29	LP*(1)C2	1319	0.912277258	-0.236588502 Hartree
30	LP(1)C5	1320	1.163562137	-0.307659957 Hartree
31	RY*(1)C1	1321	0.002484759	0.664142361 Hartree
32	RY*(2)C1	1322	0.000566318	1.176507620 Hartree
33	RY*(3)C1	1323	0.000333912	0.539959769 Hartree
34	RY*(4)C1	1324	0.000017381	2.144530654 Hartree
35	RY*(5)C1	1325	0.000009355	1.068757175 Hartree
36	RY*(6)C1	1326	0.000001968	1.876347264 Hartree
37	RY*(7)C1	1327	0.000007849	1.836835507 Hartree
38	RY*(8)C1	1328	0.000009828	1.206824217 Hartree
39	RY*(9)C1	1329	0.000005837	4.037873333 Hartree
40	RY*(10)C1	1330	0.000004329	1.968144139 Hartree
41	RY*(1)C2	1331	0.005183627	1.134916880 Hartree
42	RY*(2)C2	1332	0.003296375	0.828273208 Hartree
43	RY*(3)C2	1333	0.001306453	0.895524934 Hartree
44	RY*(4)C2	1334	0.000469475	1.764153555 Hartree
45	RY*(5)C2	1335	0.000365760	1.679097586 Hartree
46	RY*(6)C2	1336	0.000231783	1.401610603 Hartree
47	RY*(7)C2	1337	0.000102272	1.410113511 Hartree
48	RY*(8)C2	1338	0.000060973	2.588301366 Hartree
49	RY*(9)C2	1339	0.000039470	3.147735207 Hartree
50	RY*(10)C2	1340	0.000007826	2.635466189 Hartree
51	RY*(1)C3	1341	0.004783865	1.110965825 Hartree
52	RY*(2)C3	1342	0.002661886	0.622807306 Hartree
53	RY*(3)C3	1343	0.000514374	1.615014562 Hartree
54	RY*(4)C3	1344	0.000308460	0.987170734 Hartree
55	RY*(5)C3	1345	0.000283151	0.756173532 Hartree
56	RY*(6)C3	1346	0.000065084	2.127303321 Hartree
57	RY*(7)C3	1347	0.000039159	3.269387784 Hartree
58	RY*(8)C3	1348	0.000020659	2.086885595 Hartree
59	RY*(9)C3	1349	0.000005640	1.550190404 Hartree
60	RY*(10)C3	1350	0.000008181	2.857389579 Hartree
61	RY*(1)C4	1351	0.004161176	1.065187171 Hartree
62	RY*(2)C4	1352	0.002686908	0.599110281 Hartree
63	RY*(3)C4	1353	0.001061626	1.132171948 Hartree
64	RY*(4)C4	1354	0.000336527	1.165959662 Hartree
65	RY*(5)C4	1355	0.000275221	0.925750659 Hartree
66	RY*(6)C4	1356	0.000075001	2.238314575 Hartree
67	RY*(7)C4	1357	0.000032214	3.210822376 Hartree
68	RY*(8)C4	1358	0.000021787	2.064430862 Hartree
69	RY*(9)C4	1359	0.000000743	1.567138896 Hartree
70	RY*(10)C4	1360	0.000008488	2.814118029 Hartree
71	RY*(1)C5	1361	0.004694156	0.773731514 Hartree
72	RY*(2)C5	1362	0.003552092	1.142325252 Hartree
73	RY*(3)C5	1363	0.002359602	0.556395465 Hartree
74	RY*(4)C5	1364	0.000782747	1.718095547 Hartree
75	RY*(5)C5	1365	0.000344712	1.134426940 Hartree
76	RY*(6)C5	1366	0.000183328	1.667073983 Hartree
77	RY*(7)C5	1367	0.000164539	1.636655097 Hartree
78	RY*(8)C5	1368	0.000142160	2.024792680 Hartree
79	RY*(9)C5	1369	0.000049392	3.729911145 Hartree
80	RY*(10)C5	1370	0.000007665	2.374093413 Hartree
81	RY*(1)C6	1371	0.004074809	1.077776456 Hartree
82	RY*(2)C6	1372	0.002551903	0.595376454 Hartree
83	RY*(3)C6	1373	0.000946796	1.262296656 Hartree
84	RY*(4)C6	1374	0.000379318	1.033964700 Hartree
85	RY*(5)C6	1375	0.000265013	0.920410349 Hartree
86	RY*(6)C6	1376	0.000073793	2.260944816 Hartree
87	RY*(7)C6	1377	0.000032996	3.146994149 Hartree
88	RY*(8)C6	1378	0.000020922	2.039520746 Hartree
89	RY*(9)C6	1379	0.000000046	1.560923785 Hartree
90	RY*(10)C6	1380	0.000009149	2.872958716 Hartree
91	RY*(1)C7	1381	0.004777768	1.103006439 Hartree
92	RY*(2)C7	1382	0.002555552	0.618174928 Hartree
93	RY*(3)C7	1383	0.000580327	1.315474581 Hartree
94	RY*(4)C7	1384	0.000299573	1.007791733 Hartree
95	RY*(5)C7	1385	0.000280750	1.080405855 Hartree
96	RY*(6)C7	1386	0.000065922	2.076684351 Hartree
97	RY*(7)C7	1387	0.000042278	3.219462300 Hartree
98	RY*(8)C7	1388	0.000014009	2.040377965 Hartree
99	RY*(9)C7	1389	0.000012924	1.592720030 Hartree
100	RY*(10)C7	1390	0.000007913	2.916487648 Hartree
101	RY*(1)H8	1391	0.000728751	0.448979387 Hartree
102	RY*(1)H9	1392	0.000815365	0.422012417 Hartree
103	RY*(1)N10	1393	0.001751897	0.863235521 Hartree
104	RY*(2)N10	1394	0.000852012	1.663462897 Hartree
105	RY*(3)N10	1395	0.000187438	0.783724039 Hartree
106	RY*(4)N10	1396	0.000052495	0.739342584 Hartree
107	RY*(5)N10	1397	0.000025403	2.112268662 Hartree
108	RY*(6)N10	1398	0.000023270	1.348688784 Hartree
109	RY*(7)N10	1399	0.000006124	1.570990225 Hartree
110	RY*(8)N10	1400	0.000014757	1.602404622 Hartree
111	RY*(9)N10	1401	0.000000681	3.161613727 Hartree
112	RY*(10)N10	1402	0.000006730	1.752905414 Hartree
113	RY*(1)H11	1403	0.001095062	0.397187955 Hartree
114	RY*(1)H12	1404	0.001060359	0.383742585 Hartree
115	RY*(1)H13	1405	0.001060359	0.383742585 Hartree
116	RY*(1)H14	1406	0.000826203	0.411008077 Hartree
117	RY*(1)H15	1407	0.000741315	0.438364149 Hartree
118	RY*(1)H16	1408	0.000655885	0.553393870 Hartree
119	RY*(1)H17	1409	0.000654565	0.538405559 Hartree
120	RY*(1)H18	1410	0.000654565	0.538405559 Hartree
121	BD*(1)C1-C2		0.012339821	0.260731753 Hartree
122	BD*(1)C1-H16		0.003067141	0.350196897 Hartree
123	BD*(1)C1-H17		0.005239975	0.349897980 Hartree
124	BD*(1)C1-H18		0.005239975	0.349897980 Hartree
125	BD*(1)C2-C3		0.019832111	0.400438234 Hartree
126	BD*(1)C2-C7		0.018947285	0.403165213 Hartree
127	BD*(1)C3-C4		0.011097150	0.387643697 Hartree
128	BD*(2)C3-C4		0.302234188	-0.125631508 Hartree
129	BD*(1)C3-H15		0.009595877	0.339916275 Hartree
130	BD*(1)C4-C5		0.019461469	0.360649716 Hartree
131	BD*(1)C4-H14		0.010060737	0.309410964 Hartree
132	BD*(1)C5-C6		0.019214046	0.361969816 Hartree
133	BD*(1)C5-N10		0.031841320	0.061591729 Hartree
134	BD*(1)C6-C7		0.011556367	0.387388081 Hartree
135	BD*(2)C6-C7		0.318237799	-0.125874503 Hartree
136	BD*(1)C6-H9		0.010276294	0.306941278 Hartree
137	BD*(1)C7-H8		0.009805368	0.339951755 Hartree
138	BD*(1)N10-H11		0.006337820	0.126410522 Hartree
139	BD*(1)N10-H12		0.009465072	0.129119310 Hartree
140	BD*(1)N10-H13		0.009465072	0.129119310 Hartree

MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI