WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H15N
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-290.369476173 Hartree
MP2 Energy	-291.32767116317 Hartree
Dipole Moment	0.7563 Debye
Server	batch (368940)
CPU time	32.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.498477
2	C	-0.128179
3	N	-0.564239
4	C	-0.117283
5	C	-0.470868
6	H	0.153178
7	H	0.157075
8	H	0.170754
9	H	0.159024
10	H	0.135110
11	C	-0.112277
12	C	-0.490279
13	H	0.159501
14	H	0.158129
15	H	0.174139
16	H	0.165042
17	H	0.133035
18	H	0.169573
19	H	0.163904
20	H	0.159550
21	H	0.161318
22	H	0.162267

Molecular Orbitals

Display Range		- / 135
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-15.53993 Hartree
2	-	2	-11.24291 Hartree
3	-	2	-11.24226 Hartree
4	-	2	-11.24197 Hartree
5	-	2	-11.21094 Hartree
6	-	2	-11.21028 Hartree
7	-	2	-11.20771 Hartree
8	-	2	-1.21959 Hartree
9	-	2	-1.02269 Hartree
10	-	2	-1.01722 Hartree
11	-	2	-0.95448 Hartree
12	-	2	-0.85897 Hartree
13	-	2	-0.83765 Hartree
14	-	2	-0.75413 Hartree
15	-	2	-0.65715 Hartree
16	-	2	-0.63890 Hartree
17	-	2	-0.61639 Hartree
18	-	2	-0.59808 Hartree
19	-	2	-0.56588 Hartree
20	-	2	-0.55008 Hartree
21	-	2	-0.54093 Hartree
22	-	2	-0.52000 Hartree
23	-	2	-0.51381 Hartree
24	-	2	-0.50451 Hartree
25	-	2	-0.49305 Hartree
26	-	2	-0.47736 Hartree
27	-	2	-0.46380 Hartree
28	-	2	-0.45585 Hartree
29	-	2	-0.34219 Hartree
30	-	0	0.22198 Hartree
31	-	0	0.24702 Hartree
32	-	0	0.26475 Hartree
33	-	0	0.27300 Hartree
34	-	0	0.29847 Hartree
35	-	0	0.30872 Hartree
36	-	0	0.31038 Hartree
37	-	0	0.31504 Hartree
38	-	0	0.31883 Hartree
39	-	0	0.33642 Hartree
40	-	0	0.33713 Hartree
41	-	0	0.34945 Hartree
42	-	0	0.37454 Hartree
43	-	0	0.37633 Hartree
44	-	0	0.38095 Hartree
45	-	0	0.39894 Hartree
46	-	0	0.42407 Hartree
47	-	0	0.43149 Hartree
48	-	0	0.45241 Hartree
49	-	0	0.46238 Hartree
50	-	0	0.48227 Hartree
51	-	0	0.70227 Hartree
52	-	0	0.71488 Hartree
53	-	0	0.72818 Hartree
54	-	0	0.75893 Hartree
55	-	0	0.75933 Hartree
56	-	0	0.76225 Hartree
57	-	0	0.80146 Hartree
58	-	0	0.81564 Hartree
59	-	0	0.83365 Hartree
60	-	0	0.88544 Hartree
61	-	0	0.92509 Hartree
62	-	0	0.93406 Hartree
63	-	0	0.94956 Hartree
64	-	0	0.96101 Hartree
65	-	0	0.98011 Hartree
66	-	0	1.05665 Hartree
67	-	0	1.07209 Hartree
68	-	0	1.10874 Hartree
69	-	0	1.13123 Hartree
70	-	0	1.13626 Hartree
71	-	0	1.14539 Hartree
72	-	0	1.16418 Hartree
73	-	0	1.16923 Hartree
74	-	0	1.17485 Hartree
75	-	0	1.18130 Hartree
76	-	0	1.18785 Hartree
77	-	0	1.19364 Hartree
78	-	0	1.21472 Hartree
79	-	0	1.23625 Hartree
80	-	0	1.25173 Hartree
81	-	0	1.25694 Hartree
82	-	0	1.27140 Hartree
83	-	0	1.28971 Hartree
84	-	0	1.31371 Hartree
85	-	0	1.31820 Hartree
86	-	0	1.34422 Hartree
87	-	0	1.37791 Hartree
88	-	0	1.47177 Hartree
89	-	0	1.55563 Hartree
90	-	0	1.62577 Hartree
91	-	0	1.68489 Hartree
92	-	0	1.70233 Hartree
93	-	0	1.78335 Hartree
94	-	0	1.86822 Hartree
95	-	0	1.88506 Hartree
96	-	0	1.92831 Hartree
97	-	0	1.98828 Hartree
98	-	0	2.01095 Hartree
99	-	0	2.08166 Hartree
100	-	0	2.15315 Hartree
101	-	0	2.20813 Hartree
102	-	0	2.24081 Hartree
103	-	0	2.27341 Hartree
104	-	0	2.28536 Hartree
105	-	0	2.30525 Hartree
106	-	0	2.31900 Hartree
107	-	0	2.34858 Hartree
108	-	0	2.35852 Hartree
109	-	0	2.37031 Hartree
110	-	0	2.46885 Hartree
111	-	0	2.50633 Hartree
112	-	0	2.52058 Hartree
113	-	0	2.58395 Hartree
114	-	0	2.63913 Hartree
115	-	0	2.64963 Hartree
116	-	0	2.67211 Hartree
117	-	0	2.67255 Hartree
118	-	0	2.68268 Hartree
119	-	0	2.69987 Hartree
120	-	0	2.70850 Hartree
121	-	0	2.79450 Hartree
122	-	0	2.84672 Hartree
123	-	0	2.92241 Hartree
124	-	0	2.97148 Hartree
125	-	0	3.07146 Hartree
126	-	0	3.15589 Hartree
127	-	0	3.21383 Hartree
128	-	0	3.23844 Hartree
129	-	0	4.47231 Hartree
130	-	0	4.63427 Hartree
131	-	0	4.64083 Hartree
132	-	0	4.67265 Hartree
133	-	0	4.85165 Hartree
134	-	0	4.87008 Hartree
135	-	0	4.94039 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.66347
2	C	-0.21085
3	N	-0.57794
4	C	-0.20932
5	C	-0.63898
6	H	0.21457
7	H	0.20925
8	H	0.22178
9	H	0.21029
10	H	0.18427
11	C	-0.21048
12	C	-0.64579
13	H	0.21908
14	H	0.20945
15	H	0.22327
16	H	0.21285
17	H	0.18118
18	H	0.21328
19	H	0.21217
20	H	0.22004
21	H	0.21198
22	H	0.21337

Natural Atomic Orbitals

Display Range		- / 135
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999470508	-11.071412028 Hartree
2	C1 Val(2S)	1.101811476	-0.280948915 Hartree
3	C1 Ryd(3S)	0.000483998	1.472714416 Hartree
4	C1 Ryd(4S)	0.000006491	4.661974841 Hartree
5	C1 Val(2p)	1.202145628	-0.060443105 Hartree
6	C1 Ryd(3p)	0.001478620	0.879670413 Hartree
7	C1 Val(2p)	1.192317257	-0.059506902 Hartree
8	C1 Ryd(3p)	0.001460926	0.872259719 Hartree
9	C1 Val(2p)	1.157231743	-0.052229738 Hartree
10	C1 Ryd(3p)	0.001063761	0.802175778 Hartree
11	C1 Ryd(3d)	0.002004129	2.541949771 Hartree
12	C1 Ryd(3d)	0.001656246	2.492610458 Hartree
13	C1 Ryd(3d)	0.001831380	2.540721239 Hartree
14	C1 Ryd(3d)	0.000128993	2.137928038 Hartree
15	C1 Ryd(3d)	0.000379700	2.195112373 Hartree
16	C2 Cor(1S)	1.999393581	-11.103764435 Hartree
17	C2 Val(2S)	1.003611174	-0.216651040 Hartree
18	C2 Ryd(3S)	0.001377520	1.623941159 Hartree
19	C2 Ryd(4S)	0.000026760	4.730509536 Hartree
20	C2 Val(2p)	1.034844747	-0.011874862 Hartree
21	C2 Ryd(3p)	0.005040936	0.963080088 Hartree
22	C2 Val(2p)	1.050392293	-0.017925422 Hartree
23	C2 Ryd(3p)	0.005597323	0.982522803 Hartree
24	C2 Val(2p)	1.100002154	-0.035207227 Hartree
25	C2 Ryd(3p)	0.002320265	0.903408727 Hartree
26	C2 Ryd(3d)	0.002670673	2.588906999 Hartree
27	C2 Ryd(3d)	0.002074003	2.502338340 Hartree
28	C2 Ryd(3d)	0.002294393	2.553009470 Hartree
29	C2 Ryd(3d)	0.000491194	2.287860811 Hartree
30	C2 Ryd(3d)	0.000712005	2.296457864 Hartree
31	N3 Cor(1S)	1.999456631	-15.353471915 Hartree
32	N3 Val(2S)	1.278785874	-0.600442691 Hartree
33	N3 Ryd(3S)	0.001503799	1.781122332 Hartree
34	N3 Ryd(4S)	0.000002423	4.401504572 Hartree
35	N3 Val(2p)	1.282579313	-0.188062656 Hartree
36	N3 Ryd(3p)	0.002603252	1.364730722 Hartree
37	N3 Val(2p)	1.337608768	-0.201364201 Hartree
38	N3 Ryd(3p)	0.002954328	1.378610214 Hartree
39	N3 Val(2p)	1.660502002	-0.289362686 Hartree
40	N3 Ryd(3p)	0.005962624	1.288541186 Hartree
41	N3 Ryd(3d)	0.001842766	2.814499633 Hartree
42	N3 Ryd(3d)	0.001237260	2.500746629 Hartree
43	N3 Ryd(3d)	0.001563768	2.613500318 Hartree
44	N3 Ryd(3d)	0.000291963	2.446309199 Hartree
45	N3 Ryd(3d)	0.001044065	2.448852312 Hartree
46	C4 Cor(1S)	1.999388795	-11.103984810 Hartree
47	C4 Val(2S)	1.005982068	-0.219722550 Hartree
48	C4 Ryd(3S)	0.001980223	1.610668807 Hartree
49	C4 Ryd(4S)	0.000026565	4.735637732 Hartree
50	C4 Val(2p)	0.916216795	0.008723027 Hartree
51	C4 Ryd(3p)	0.002487531	0.922702455 Hartree
52	C4 Val(2p)	1.103032728	-0.036897512 Hartree
53	C4 Ryd(3p)	0.003093838	0.961580615 Hartree
54	C4 Val(2p)	1.164055502	-0.043554151 Hartree
55	C4 Ryd(3p)	0.004796444	0.994012116 Hartree
56	C4 Ryd(3d)	0.001751942	2.557662098 Hartree
57	C4 Ryd(3d)	0.000979895	2.331304124 Hartree
58	C4 Ryd(3d)	0.001566495	2.407155118 Hartree
59	C4 Ryd(3d)	0.001636559	2.426742853 Hartree
60	C4 Ryd(3d)	0.002323254	2.528446818 Hartree
61	C5 Cor(1S)	1.999469897	-11.067569988 Hartree
62	C5 Val(2S)	1.098043002	-0.273846281 Hartree
63	C5 Ryd(3S)	0.000584606	1.496221189 Hartree
64	C5 Ryd(4S)	0.000007316	4.673470791 Hartree
65	C5 Val(2p)	1.118531795	-0.040886343 Hartree
66	C5 Ryd(3p)	0.001875168	0.832966034 Hartree
67	C5 Val(2p)	1.184579334	-0.050303500 Hartree
68	C5 Ryd(3p)	0.001737683	0.840900033 Hartree
69	C5 Val(2p)	1.226308297	-0.058816909 Hartree
70	C5 Ryd(3p)	0.001807608	0.867986005 Hartree
71	C5 Ryd(3d)	0.001461683	2.503391735 Hartree
72	C5 Ryd(3d)	0.000521612	2.219810962 Hartree
73	C5 Ryd(3d)	0.001233937	2.348704637 Hartree
74	C5 Ryd(3d)	0.001011627	2.338638330 Hartree
75	C5 Ryd(3d)	0.001808997	2.513944180 Hartree
76	H6 Val(1S)	0.784758401	0.172540269 Hartree
77	H6 Ryd(2S)	0.000673326	0.831324817 Hartree
78	H7 Val(1S)	0.790059441	0.173558343 Hartree
79	H7 Ryd(2S)	0.000688804	0.886166226 Hartree
80	H8 Val(1S)	0.777024042	0.186463251 Hartree
81	H8 Ryd(2S)	0.001192248	0.837210545 Hartree
82	H9 Val(1S)	0.788434010	0.174603966 Hartree
83	H9 Ryd(2S)	0.001280038	0.854351891 Hartree
84	H10 Val(1S)	0.813547393	0.155216110 Hartree
85	H10 Ryd(2S)	0.002183449	0.878472931 Hartree
86	C11 Cor(1S)	1.999387381	-11.102443430 Hartree
87	C11 Val(2S)	1.003063633	-0.216627438 Hartree
88	C11 Ryd(3S)	0.002025421	1.595832515 Hartree
89	C11 Ryd(4S)	0.000026904	4.736952493 Hartree
90	C11 Val(2p)	1.124285377	-0.042574280 Hartree
91	C11 Ryd(3p)	0.004589353	1.017307788 Hartree
92	C11 Val(2p)	0.994078064	-0.006107679 Hartree
93	C11 Ryd(3p)	0.002773000	0.972370042 Hartree
94	C11 Val(2p)	1.069366365	-0.019051091 Hartree
95	C11 Ryd(3p)	0.002602711	0.881385793 Hartree
96	C11 Ryd(3d)	0.002183363	2.611158617 Hartree
97	C11 Ryd(3d)	0.001237668	2.396146516 Hartree
98	C11 Ryd(3d)	0.001962992	2.522801542 Hartree
99	C11 Ryd(3d)	0.000858864	2.273762503 Hartree
100	C11 Ryd(3d)	0.002038035	2.439048259 Hartree
101	C12 Cor(1S)	1.999473711	-11.069920214 Hartree
102	C12 Val(2S)	1.097056779	-0.276109720 Hartree
103	C12 Ryd(3S)	0.000515195	1.499417165 Hartree
104	C12 Ryd(4S)	0.000007045	4.673429271 Hartree
105	C12 Val(2p)	1.151840010	-0.046814236 Hartree
106	C12 Ryd(3p)	0.001472287	0.810642582 Hartree
107	C12 Val(2p)	1.177814377	-0.055308206 Hartree
108	C12 Ryd(3p)	0.001944850	0.886475354 Hartree
109	C12 Val(2p)	1.207816293	-0.059232571 Hartree
110	C12 Ryd(3p)	0.001833492	0.873143923 Hartree
111	C12 Ryd(3d)	0.001559043	2.496257267 Hartree
112	C12 Ryd(3d)	0.000678231	2.279905103 Hartree
113	C12 Ryd(3d)	0.001534038	2.443796396 Hartree
114	C12 Ryd(3d)	0.000842104	2.303195781 Hartree
115	C12 Ryd(3d)	0.001406190	2.400418926 Hartree
116	H13 Val(1S)	0.780316347	0.175206820 Hartree
117	H13 Ryd(2S)	0.000606434	0.827108611 Hartree
118	H14 Val(1S)	0.789790700	0.169708453 Hartree
119	H14 Ryd(2S)	0.000761064	0.886734416 Hartree
120	H15 Val(1S)	0.775478650	0.183917693 Hartree
121	H15 Ryd(2S)	0.001248033	0.841135197 Hartree
122	H16 Val(1S)	0.785743458	0.184837731 Hartree
123	H16 Ryd(2S)	0.001408698	0.893104087 Hartree
124	H17 Val(1S)	0.816531975	0.154215806 Hartree
125	H17 Ryd(2S)	0.002284748	0.897179288 Hartree
126	H18 Val(1S)	0.785353472	0.186253404 Hartree
127	H18 Ryd(2S)	0.001362437	0.880500555 Hartree
128	H19 Val(1S)	0.786595647	0.180461849 Hartree
129	H19 Ryd(2S)	0.001230524	0.844675392 Hartree
130	H20 Val(1S)	0.779247787	0.172735306 Hartree
131	H20 Ryd(2S)	0.000713412	0.827166968 Hartree
132	H21 Val(1S)	0.787257650	0.170722866 Hartree
133	H21 Ryd(2S)	0.000766946	0.884815827 Hartree
134	H22 Val(1S)	0.785891049	0.171829101 Hartree
135	H22 Ryd(2S)	0.000737133	0.872289107 Hartree

Natural Hybrid Orbitals

Display Range		- / 135
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.08%)p2.56(71.82%)d0.00(0.10%)	1.023711271	-0.073422546 Hartree
2	BD(1)C2(C1) 2s(28.36%)p2.52(71.52%)d0.00(0.12%)	0.992078281	-0.065262161 Hartree
3	BD(1)C1(H20) 1s(23.90%)p3.18(75.97%)d0.01(0.12%)	1.213574438	-0.117621785 Hartree
4	BD(1)H20(C1) 20s(100.00%)	0.779247754	0.172879063 Hartree
5	BD(1)C1(H21) 1s(24.02%)p3.16(75.86%)d0.01(0.12%)	1.210841334	-0.118740238 Hartree
6	BD(1)H21(C1) 21s(100.00%)	0.787257436	0.171083976 Hartree
7	BD(1)C1(H22) 1s(23.99%)p3.16(75.89%)d0.01(0.12%)	1.212077326	-0.118853134 Hartree
8	BD(1)H22(C1) 22s(100.00%)	0.785890884	0.172145702 Hartree
9	BD(1)C2(N3) 2s(23.96%)p3.16(75.81%)d0.01(0.23%)	0.785828121	0.045502650 Hartree
10	BD(1)N3(C2) 3s(28.99%)p2.45(70.90%)d0.00(0.12%)	1.218820064	-0.285587830 Hartree
11	BD(1)C2(H18) 2s(24.06%)p3.15(75.80%)d0.01(0.14%)	1.212105944	-0.111814385 Hartree
12	BD(1)H18(C2) 18s(100.00%)	0.785351058	0.187480985 Hartree
13	BD(1)C2(H19) 2s(23.64%)p3.22(76.22%)d0.01(0.14%)	1.209604475	-0.111550483 Hartree
14	BD(1)H19(C2) 19s(100.00%)	0.786591953	0.181970735 Hartree
15	BD(1)N3(C4) 3s(28.51%)p2.50(71.37%)d0.00(0.12%)	1.216763644	-0.284585810 Hartree
16	BD(1)C4(N3) 4s(24.05%)p3.15(75.71%)d0.01(0.23%)	0.786042710	0.042466869 Hartree
17	BD(1)N3(C11) 3s(28.49%)p2.51(71.40%)d0.00(0.12%)	1.215338708	-0.283851257 Hartree
18	BD(1)C11(N3) 11s(23.97%)p3.16(75.79%)d0.01(0.23%)	0.789344242	0.043496027 Hartree
19	BD(1)C4(C5) 4s(28.20%)p2.54(71.69%)d0.00(0.12%)	1.004567458	-0.064026127 Hartree
20	BD(1)C5(C4) 5s(28.20%)p2.54(71.69%)d0.00(0.11%)	0.997176118	-0.056405783 Hartree
21	BD(1)C4(H9) 4s(23.61%)p3.23(76.24%)d0.01(0.14%)	1.206623343	-0.112852124 Hartree
22	BD(1)H9(C4) 9s(100.00%)	0.788431579	0.175820271 Hartree
23	BD(1)C4(H10) 4s(24.23%)p3.12(75.63%)d0.01(0.14%)	1.201109524	-0.119583634 Hartree
24	BD(1)H10(C4) 10s(100.00%)	0.813523447	0.158925500 Hartree
25	BD(1)C5(H6) 5s(23.73%)p3.21(76.14%)d0.01(0.13%)	1.208523272	-0.111544717 Hartree
26	BD(1)H6(C5) 6s(100.00%)	0.784758393	0.172608551 Hartree
27	BD(1)C5(H7) 5s(24.04%)p3.15(75.84%)d0.01(0.12%)	1.208044173	-0.113573123 Hartree
28	BD(1)H7(C5) 7s(100.00%)	0.790059270	0.173878988 Hartree
29	BD(1)C5(H8) 5s(24.04%)p3.16(75.84%)d0.01(0.12%)	1.220699802	-0.116090171 Hartree
30	BD(1)H8(C5) 8s(100.00%)	0.777022771	0.187352972 Hartree
31	BD(1)C11(C12) 11s(28.15%)p2.55(71.74%)d0.00(0.12%)	1.001645683	-0.063354677 Hartree
32	BD(1)C12(C11) 12s(28.18%)p2.54(71.71%)d0.00(0.11%)	0.997770872	-0.058848082 Hartree
33	BD(1)C11(H16) 11s(23.83%)p3.19(76.02%)d0.01(0.14%)	1.209532463	-0.109121911 Hartree
34	BD(1)H16(C11) 16s(100.00%)	0.785741297	0.185992000 Hartree
35	BD(1)C11(H17) 11s(24.14%)p3.14(75.72%)d0.01(0.14%)	1.199335307	-0.118052664 Hartree
36	BD(1)H17(C11) 17s(100.00%)	0.816507332	0.157957351 Hartree
37	BD(1)C12(H13) 12s(23.80%)p3.20(76.08%)d0.01(0.12%)	1.212671388	-0.114929020 Hartree
38	BD(1)H13(C12) 13s(100.00%)	0.780316347	0.175212439 Hartree
39	BD(1)C12(H14) 12s(24.03%)p3.16(75.84%)d0.01(0.13%)	1.208754162	-0.117295623 Hartree
40	BD(1)H14(C12) 14s(100.00%)	0.789790438	0.170108013 Hartree
41	BD(1)C12(H15) 12s(23.99%)p3.16(75.89%)d0.01(0.12%)	1.222477616	-0.120216350 Hartree
42	BD(1)H15(C12) 15s(100.00%)	0.775476972	0.184942287 Hartree
43	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999470736	-11.071287851 Hartree
44	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999391658	-11.103665118 Hartree
45	CR(1)N3 s(100.00%)	1.999456572	-15.353799081 Hartree
46	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999386750	-11.103864458 Hartree
47	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999470258	-11.067343997 Hartree
48	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999385527	-11.102342535 Hartree
49	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999474130	-11.069706915 Hartree
50	LP(1)N3 s(13.95%)p6.16(86.01%)d0.00(0.04%)	1.915412332	-0.414029705 Hartree
51	RY*(1)C1 s(0.01%)p1.00(84.74%)d0.18(15.25%)	0.001656427	1.140651992 Hartree
52	RY*(2)C1 s(5.37%)p16.12(86.49%)d1.52(8.15%)	0.001337071	1.105562395 Hartree
53	RY*(3)C1 s(30.09%)p2.26(68.05%)d0.06(1.87%)	0.000512744	1.020111912 Hartree
54	RY*(4)C1 s(57.50%)p0.59(33.93%)d0.15(8.56%)	0.000220577	1.391792440 Hartree
55	RY*(5)C1 s(2.90%)p3.34(9.67%)d30.18(87.43%)	0.000049645	2.199722435 Hartree
56	RY*(6)C1 s(2.55%)p0.25(0.63%)d37.93(96.81%)	0.000004763	2.298984063 Hartree
57	RY*(7)C1 s(1.56%)p5.27(8.20%)d57.99(90.24%)	0.000005001	2.328506963 Hartree
58	RY*(8)C1 s(2.20%)p3.27(7.21%)d41.11(90.59%)	0.000005200	2.376082328 Hartree
59	RY*(9)C1 s(0.01%)p1.00(1.05%)d94.32(98.94%)	0.000003756	2.149247421 Hartree
60	RY*(10)C1 s(97.83%)p0.01(0.49%)d0.02(1.68%)	0.000000566	4.561839961 Hartree
61	RY*(1)C2 s(0.25%)p99.99(92.85%)d27.12(6.89%)	0.005336501	1.296666334 Hartree
62	RY*(2)C2 s(0.24%)p99.99(76.35%)d96.25(23.41%)	0.002763388	1.196649620 Hartree
63	RY*(3)C2 s(4.82%)p16.43(79.23%)d3.31(15.95%)	0.002003654	1.214496307 Hartree
64	RY*(4)C2 s(61.62%)p0.13(8.19%)d0.49(30.19%)	0.000979442	1.837718459 Hartree
65	RY*(5)C2 s(15.20%)p0.95(14.45%)d4.63(70.35%)	0.000433604	2.179580778 Hartree
66	RY*(6)C2 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000226025	2.260849437 Hartree
67	RY*(7)C2 s(22.97%)p0.76(17.39%)d2.60(59.63%)	0.000057446	2.473364479 Hartree
68	RY*(8)C2 s(0.64%)p12.50(8.00%)d99.99(91.36%)	0.000024188	2.374545058 Hartree
69	RY*(9)C2 s(86.19%)p0.01(1.01%)d0.15(12.80%)	0.000004340	4.292227275 Hartree
70	RY*(10)C2 s(8.02%)p0.38(3.07%)d11.08(88.91%)	0.000011952	2.267304562 Hartree
71	RY*(1)N3 s(8.77%)p10.26(89.94%)d0.15(1.29%)	0.007363627	1.201270980 Hartree
72	RY*(2)N3 s(0.08%)p99.99(89.25%)d99.99(10.67%)	0.001899351	1.586838814 Hartree
73	RY*(3)N3 s(0.06%)p99.99(84.79%)d99.99(15.15%)	0.001371631	1.700266622 Hartree
74	RY*(4)N3 s(89.73%)p0.09(8.37%)d0.02(1.91%)	0.000869646	1.869344285 Hartree
75	RY*(5)N3 s(0.36%)p9.63(3.47%)d99.99(96.17%)	0.000256028	2.492270465 Hartree
76	RY*(6)N3 s(0.81%)p4.21(3.42%)d99.99(95.77%)	0.000210403	2.383606434 Hartree
77	RY*(7)N3 s(0.27%)p42.60(11.32%)d99.99(88.42%)	0.000105305	2.466264386 Hartree
78	RY*(8)N3 s(0.08%)p93.32(7.89%)d99.99(92.03%)	0.000053223	2.437726334 Hartree
79	RY*(9)N3 s(0.23%)p8.00(1.87%)d99.99(97.89%)	0.000017160	2.467310043 Hartree
80	RY*(10)N3 s(99.67%)p0.00(0.02%)d0.00(0.31%)	0.000001144	4.422668290 Hartree
81	RY*(1)C4 s(0.04%)p99.99(92.48%)d99.99(7.48%)	0.005264527	1.251873335 Hartree
82	RY*(2)C4 s(23.90%)p2.67(63.88%)d0.51(12.22%)	0.002962059	1.327116417 Hartree
83	RY*(3)C4 s(0.08%)p99.99(75.49%)d99.99(24.43%)	0.001375563	1.235039617 Hartree
84	RY*(4)C4 s(10.93%)p3.69(40.37%)d4.46(48.71%)	0.001134023	1.699991327 Hartree
85	RY*(5)C4 s(40.77%)p0.10(4.01%)d1.35(55.22%)	0.000396726	2.192971097 Hartree
86	RY*(6)C4 s(1.76%)p2.83(4.96%)d53.15(93.28%)	0.000251013	2.256571275 Hartree
87	RY*(7)C4 s(20.26%)p0.50(10.10%)d3.44(69.65%)	0.000169034	2.203880860 Hartree
88	RY*(8)C4 s(6.55%)p1.14(7.50%)d13.13(85.96%)	0.000019325	2.507110942 Hartree
89	RY*(9)C4 s(13.89%)p0.11(1.57%)d6.09(84.54%)	0.000015768	2.484504917 Hartree
90	RY*(10)C4 s(81.74%)p0.00(0.38%)d0.22(17.88%)	0.000000811	4.279276430 Hartree
91	RY*(1)C5 s(2.89%)p32.07(92.82%)d1.48(4.29%)	0.002596164	1.028139352 Hartree
92	RY*(2)C5 s(0.00%)p1.00(86.03%)d0.16(13.96%)	0.001775177	1.116925596 Hartree
93	RY*(3)C5 s(36.37%)p1.69(61.61%)d0.06(2.02%)	0.000430149	1.061210663 Hartree
94	RY*(4)C5 s(49.68%)p0.70(34.66%)d0.32(15.66%)	0.000191819	1.497576728 Hartree
95	RY*(5)C5 s(0.45%)p11.65(5.29%)d99.99(94.26%)	0.000058680	2.378011368 Hartree
96	RY*(6)C5 s(7.74%)p0.44(3.44%)d11.47(88.81%)	0.000008723	2.330895241 Hartree
97	RY*(7)C5 s(0.04%)p99.99(6.59%)d99.99(93.37%)	0.000002744	2.101036856 Hartree
98	RY*(8)C5 s(0.47%)p9.54(4.52%)d99.99(95.01%)	0.000001808	2.195994266 Hartree
99	RY*(9)C5 s(98.34%)p0.01(0.84%)d0.01(0.82%)	0.000000294	4.565067082 Hartree
100	RY*(10)C5 s(4.00%)p1.17(4.68%)d22.86(91.32%)	0.000003378	2.334711516 Hartree
101	RY*(1)H6 s(100.00%)	0.000673334	0.831256535 Hartree
102	RY*(1)H7 s(100.00%)	0.000688975	0.885845581 Hartree
103	RY*(1)H8 s(100.00%)	0.001193519	0.836320824 Hartree
104	RY*(1)H9 s(100.00%)	0.001282470	0.853135586 Hartree
105	RY*(1)H10 s(100.00%)	0.002207394	0.874763540 Hartree
106	RY*(1)C11 s(0.07%)p99.99(92.29%)d99.99(7.64%)	0.004484594	1.241551788 Hartree
107	RY*(2)C11 s(21.08%)p2.97(62.56%)d0.78(16.37%)	0.003228869	1.384908108 Hartree
108	RY*(3)C11 s(3.41%)p26.36(89.85%)d1.98(6.75%)	0.001616789	0.955909402 Hartree
109	RY*(4)C11 s(4.79%)p4.87(23.31%)d15.02(71.90%)	0.000949883	2.005626913 Hartree
110	RY*(5)C11 s(52.15%)p0.12(6.40%)d0.79(41.45%)	0.000507059	2.013421409 Hartree
111	RY*(6)C11 s(7.59%)p0.89(6.72%)d11.29(85.69%)	0.000229253	2.330916828 Hartree
112	RY*(7)C11 s(3.08%)p2.58(7.96%)d28.87(88.96%)	0.000147777	2.365773589 Hartree
113	RY*(8)C11 s(11.61%)p0.89(10.38%)d6.72(78.01%)	0.000059818	2.155514499 Hartree
114	RY*(9)C11 s(0.19%)p2.99(0.58%)d99.99(99.23%)	0.000009911	2.356002527 Hartree
115	RY*(10)C11 s(95.94%)p0.01(0.68%)d0.04(3.37%)	0.000001959	4.599712848 Hartree
116	RY*(1)C12 s(2.92%)p31.67(92.34%)d1.63(4.74%)	0.002274860	1.072878853 Hartree
117	RY*(2)C12 s(0.00%)p1.00(84.85%)d0.18(15.15%)	0.001687501	1.136621906 Hartree
118	RY*(3)C12 s(22.25%)p3.32(73.95%)d0.17(3.80%)	0.000437897	0.983045900 Hartree
119	RY*(4)C12 s(58.68%)p0.37(22.00%)d0.33(19.32%)	0.000181012	1.626642396 Hartree
120	RY*(5)C12 s(1.48%)p6.44(9.54%)d60.09(88.98%)	0.000039493	2.296784593 Hartree
121	RY*(6)C12 s(13.85%)p0.32(4.44%)d5.90(81.71%)	0.000010636	2.310479978 Hartree
122	RY*(7)C12 s(97.12%)p0.01(0.55%)d0.02(2.33%)	0.000000508	4.565179084 Hartree
123	RY*(8)C12 s(0.00%)p1.00(6.17%)d15.22(93.83%)	0.000004714	2.307389513 Hartree
124	RY*(9)C12 s(0.12%)p25.80(2.99%)d99.99(96.90%)	0.000004859	2.181024180 Hartree
125	RY*(10)C12 s(3.58%)p1.02(3.65%)d25.93(92.77%)	0.000003997	2.160246407 Hartree
126	RY*(1)H13 s(100.00%)	0.000606434	0.827102992 Hartree
127	RY*(1)H14 s(100.00%)	0.000761326	0.886334856 Hartree
128	RY*(1)H15 s(100.00%)	0.001249711	0.840110603 Hartree
129	RY*(1)H16 s(100.00%)	0.001410859	0.891949818 Hartree
130	RY*(1)H17 s(100.00%)	0.002309390	0.893437743 Hartree
131	RY*(1)H18 s(100.00%)	0.001364851	0.879272974 Hartree
132	RY*(1)H19 s(100.00%)	0.001234218	0.843166505 Hartree
133	RY*(1)H20 s(100.00%)	0.000713446	0.827023212 Hartree
134	RY*(1)H21 s(100.00%)	0.000767160	0.884454717 Hartree
135	RY*(1)H22 s(100.00%)	0.000737298	0.871972507 Hartree

Natural Bond Orbitals

Display Range		- / 135
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	735, 736	1.995320580	-0.788392201 Hartree
2	BD(1)C1-H20	737, 738	1.989090735	-0.664080732 Hartree
3	BD(1)C1-H21	739, 740	1.991662928	-0.667654880 Hartree
4	BD(1)C1-H22	741, 742	1.991849381	-0.666843069 Hartree
5	BD(1)C2-N3	743, 744	1.985434003	-0.889028309 Hartree
6	BD(1)C2-H18	745, 746	1.984731246	-0.663355532 Hartree
7	BD(1)C2-H19	747, 748	1.984233944	-0.660057914 Hartree
8	BD(1)N3-C4	749, 750	1.984387110	-0.886741734 Hartree
9	BD(1)N3-C11	751, 752	1.984538580	-0.888900927 Hartree
10	BD(1)C4-C5	753, 754	1.991755918	-0.787135476 Hartree
11	BD(1)C4-H9	755, 756	1.984473593	-0.663558198 Hartree
12	BD(1)C4-H10	757, 758	1.989546819	-0.663456728 Hartree
13	BD(1)C5-H6	759, 760	1.989610297	-0.660801629 Hartree
14	BD(1)C5-H7	761, 762	1.991452703	-0.664683194 Hartree
15	BD(1)C5-H8	763, 764	1.991333869	-0.658009559 Hartree
16	BD(1)C11-C12	765, 766	1.991600675	-0.789858781 Hartree
17	BD(1)C11-H16	767, 768	1.983165743	-0.662715987 Hartree
18	BD(1)C11-H17	769, 770	1.989255494	-0.662114994 Hartree
19	BD(1)C12-H13	771, 772	1.989576383	-0.662998725 Hartree
20	BD(1)C12-H14	773, 774	1.991932965	-0.667662916 Hartree
21	BD(1)C12-H15	775, 776	1.991258876	-0.660741640 Hartree
22	CR(1)C1	777	1.999470736	-11.071287851 Hartree
23	CR(1)C2	778	1.999391658	-11.103665118 Hartree
24	CR(1)N3	779	1.999456572	-15.353799081 Hartree
25	CR(1)C4	780	1.999386750	-11.103864458 Hartree
26	CR(1)C5	781	1.999470258	-11.067343997 Hartree
27	CR(1)C11	782	1.999385527	-11.102342535 Hartree
28	CR(1)C12	783	1.999474130	-11.069706915 Hartree
29	LP(1)N3	784	1.915412332	-0.414029705 Hartree
30	RY*(1)C1	785	0.001656427	1.140651992 Hartree
31	RY*(2)C1	786	0.001337071	1.105562395 Hartree
32	RY*(3)C1	787	0.000512744	1.020111912 Hartree
33	RY*(4)C1	788	0.000220577	1.391792440 Hartree
34	RY*(5)C1	789	0.000049645	2.199722435 Hartree
35	RY*(6)C1	790	0.000004763	2.298984063 Hartree
36	RY*(7)C1	791	0.000005001	2.328506963 Hartree
37	RY*(8)C1	792	0.000005200	2.376082328 Hartree
38	RY*(9)C1	793	0.000003756	2.149247421 Hartree
39	RY*(10)C1	794	0.000000566	4.561839961 Hartree
40	RY*(1)C2	795	0.005336501	1.296666334 Hartree
41	RY*(2)C2	796	0.002763388	1.196649620 Hartree
42	RY*(3)C2	797	0.002003654	1.214496307 Hartree
43	RY*(4)C2	798	0.000979442	1.837718459 Hartree
44	RY*(5)C2	799	0.000433604	2.179580778 Hartree
45	RY*(6)C2	800	0.000226025	2.260849437 Hartree
46	RY*(7)C2	801	0.000057446	2.473364479 Hartree
47	RY*(8)C2	802	0.000024188	2.374545058 Hartree
48	RY*(9)C2	803	0.000004340	4.292227275 Hartree
49	RY*(10)C2	804	0.000011952	2.267304562 Hartree
50	RY*(1)N3	805	0.007363627	1.201270980 Hartree
51	RY*(2)N3	806	0.001899351	1.586838814 Hartree
52	RY*(3)N3	807	0.001371631	1.700266622 Hartree
53	RY*(4)N3	808	0.000869646	1.869344285 Hartree
54	RY*(5)N3	809	0.000256028	2.492270465 Hartree
55	RY*(6)N3	810	0.000210403	2.383606434 Hartree
56	RY*(7)N3	811	0.000105305	2.466264386 Hartree
57	RY*(8)N3	812	0.000053223	2.437726334 Hartree
58	RY*(9)N3	813	0.000017160	2.467310043 Hartree
59	RY*(10)N3	814	0.000001144	4.422668290 Hartree
60	RY*(1)C4	815	0.005264527	1.251873335 Hartree
61	RY*(2)C4	816	0.002962059	1.327116417 Hartree
62	RY*(3)C4	817	0.001375563	1.235039617 Hartree
63	RY*(4)C4	818	0.001134023	1.699991327 Hartree
64	RY*(5)C4	819	0.000396726	2.192971097 Hartree
65	RY*(6)C4	820	0.000251013	2.256571275 Hartree
66	RY*(7)C4	821	0.000169034	2.203880860 Hartree
67	RY*(8)C4	822	0.000019325	2.507110942 Hartree
68	RY*(9)C4	823	0.000015768	2.484504917 Hartree
69	RY*(10)C4	824	0.000000811	4.279276430 Hartree
70	RY*(1)C5	825	0.002596164	1.028139352 Hartree
71	RY*(2)C5	826	0.001775177	1.116925596 Hartree
72	RY*(3)C5	827	0.000430149	1.061210663 Hartree
73	RY*(4)C5	828	0.000191819	1.497576728 Hartree
74	RY*(5)C5	829	0.000058680	2.378011368 Hartree
75	RY*(6)C5	830	0.000008723	2.330895241 Hartree
76	RY*(7)C5	831	0.000002744	2.101036856 Hartree
77	RY*(8)C5	832	0.000001808	2.195994266 Hartree
78	RY*(9)C5	833	0.000000294	4.565067082 Hartree
79	RY*(10)C5	834	0.000003378	2.334711516 Hartree
80	RY*(1)H6	835	0.000673334	0.831256535 Hartree
81	RY*(1)H7	836	0.000688975	0.885845581 Hartree
82	RY*(1)H8	837	0.001193519	0.836320824 Hartree
83	RY*(1)H9	838	0.001282470	0.853135586 Hartree
84	RY*(1)H10	839	0.002207394	0.874763540 Hartree
85	RY*(1)C11	840	0.004484594	1.241551788 Hartree
86	RY*(2)C11	841	0.003228869	1.384908108 Hartree
87	RY*(3)C11	842	0.001616789	0.955909402 Hartree
88	RY*(4)C11	843	0.000949883	2.005626913 Hartree
89	RY*(5)C11	844	0.000507059	2.013421409 Hartree
90	RY*(6)C11	845	0.000229253	2.330916828 Hartree
91	RY*(7)C11	846	0.000147777	2.365773589 Hartree
92	RY*(8)C11	847	0.000059818	2.155514499 Hartree
93	RY*(9)C11	848	0.000009911	2.356002527 Hartree
94	RY*(10)C11	849	0.000001959	4.599712848 Hartree
95	RY*(1)C12	850	0.002274860	1.072878853 Hartree
96	RY*(2)C12	851	0.001687501	1.136621906 Hartree
97	RY*(3)C12	852	0.000437897	0.983045900 Hartree
98	RY*(4)C12	853	0.000181012	1.626642396 Hartree
99	RY*(5)C12	854	0.000039493	2.296784593 Hartree
100	RY*(6)C12	855	0.000010636	2.310479978 Hartree
101	RY*(7)C12	856	0.000000508	4.565179084 Hartree
102	RY*(8)C12	857	0.000004714	2.307389513 Hartree
103	RY*(9)C12	858	0.000004859	2.181024180 Hartree
104	RY*(10)C12	859	0.000003997	2.160246407 Hartree
105	RY*(1)H13	860	0.000606434	0.827102992 Hartree
106	RY*(1)H14	861	0.000761326	0.886334856 Hartree
107	RY*(1)H15	862	0.001249711	0.840110603 Hartree
108	RY*(1)H16	863	0.001410859	0.891949818 Hartree
109	RY*(1)H17	864	0.002309390	0.893437743 Hartree
110	RY*(1)H18	865	0.001364851	0.879272974 Hartree
111	RY*(1)H19	866	0.001234218	0.843166505 Hartree
112	RY*(1)H20	867	0.000713446	0.827023212 Hartree
113	RY*(1)H21	868	0.000767160	0.884454717 Hartree
114	RY*(1)H22	869	0.000737298	0.871972507 Hartree
115	BD*(1)C1-C2		0.020468971	0.649707494 Hartree
116	BD*(1)C1-H20		0.003731457	0.719338009 Hartree
117	BD*(1)C1-H21		0.006435841	0.719998617 Hartree
118	BD*(1)C1-H22		0.006118830	0.720135637 Hartree
119	BD*(1)C2-N3		0.019214182	0.648943128 Hartree
120	BD*(1)C2-H18		0.012725755	0.739022132 Hartree
121	BD*(1)C2-H19		0.011962484	0.730478166 Hartree
122	BD*(1)N3-C4		0.018419243	0.644622793 Hartree
123	BD*(1)N3-C11		0.020144369	0.648545698 Hartree
124	BD*(1)C4-C5		0.009987658	0.666703565 Hartree
125	BD*(1)C4-H9		0.010581329	0.726526345 Hartree
126	BD*(1)C4-H10		0.025086152	0.702798594 Hartree
127	BD*(1)C5-H6		0.003671367	0.721865463 Hartree
128	BD*(1)C5-H7		0.006650740	0.724989060 Hartree
129	BD*(1)C5-H8		0.006388703	0.729272359 Hartree
130	BD*(1)C11-C12		0.007815879	0.667656022 Hartree
131	BD*(1)C11-H16		0.012108017	0.739586076 Hartree
132	BD*(1)C11-H17		0.026587144	0.702019682 Hartree
133	BD*(1)C12-H13		0.003411352	0.723282144 Hartree
134	BD*(1)C12-H14		0.006611635	0.720475306 Hartree
135	BD*(1)C12-H15		0.006695712	0.725467577 Hartree

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