WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	CH2N2
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-148.789537069 Hartree
Dipole Moment	1.6646 Debye
Server	batch (327359)
CPU time	25.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.375013
2	N	0.325367
3	N	-0.197271
4	H	0.123458
5	H	0.123458

Molecular Orbitals

Display Range		- / 93
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-14.46239 Hartree
2	A1	2	-14.38999 Hartree
3	A1	2	-10.21075 Hartree
4	A1	2	-1.12266 Hartree
5	A1	2	-0.85886 Hartree
6	A1	2	-0.56655 Hartree
7	B2	2	-0.53060 Hartree
8	B1	2	-0.49098 Hartree
9	A1	2	-0.45733 Hartree
10	B2	2	-0.40804 Hartree
11	B1	2	-0.23407 Hartree
12	B2	0	-0.05941 Hartree
13	B1	0	-0.00310 Hartree
14	A1	0	0.00188 Hartree
15	A1	0	0.04230 Hartree
16	B2	0	0.04248 Hartree
17	B1	0	0.07719 Hartree
18	A1	0	0.09742 Hartree
19	B2	0	0.12238 Hartree
20	A1	0	0.12973 Hartree
21	B1	0	0.13344 Hartree
22	A1	0	0.17871 Hartree
23	B2	0	0.20279 Hartree
24	B1	0	0.21235 Hartree
25	A1	0	0.21313 Hartree
26	B2	0	0.22759 Hartree
27	A1	0	0.25982 Hartree
28	A1	0	0.29177 Hartree
29	A1	0	0.39904 Hartree
30	A1	0	0.50080 Hartree
31	B2	0	0.52049 Hartree
32	B1	0	0.54254 Hartree
33	A2	0	0.55978 Hartree
34	A1	0	0.62818 Hartree
35	B2	0	0.66233 Hartree
36	B1	0	0.75008 Hartree
37	B2	0	0.75016 Hartree
38	A1	0	0.75065 Hartree
39	A1	0	0.76924 Hartree
40	B1	0	0.79954 Hartree
41	A2	0	0.85366 Hartree
42	B2	0	0.85671 Hartree
43	B1	0	0.87307 Hartree
44	A1	0	0.88336 Hartree
45	A1	0	0.95526 Hartree
46	B2	0	0.96920 Hartree
47	A1	0	0.98387 Hartree
48	A1	0	1.14949 Hartree
49	A2	0	1.24906 Hartree
50	A1	0	1.25061 Hartree
51	A1	0	1.29275 Hartree
52	B2	0	1.29534 Hartree
53	B1	0	1.39395 Hartree
54	A1	0	1.41552 Hartree
55	B1	0	1.65875 Hartree
56	B2	0	1.70509 Hartree
57	B1	0	1.81608 Hartree
58	A2	0	1.91860 Hartree
59	A1	0	1.97356 Hartree
60	A1	0	2.04910 Hartree
61	B2	0	2.12170 Hartree
62	A1	0	2.35688 Hartree
63	B2	0	2.36386 Hartree
64	A1	0	2.58858 Hartree
65	B2	0	2.63466 Hartree
66	B1	0	2.79651 Hartree
67	A1	0	2.85966 Hartree
68	A2	0	3.21276 Hartree
69	B2	0	3.25717 Hartree
70	B1	0	3.40374 Hartree
71	A1	0	3.42808 Hartree
72	A1	0	3.56694 Hartree
73	B1	0	3.78514 Hartree
74	B2	0	3.82529 Hartree
75	A1	0	3.95344 Hartree
76	B2	0	3.98558 Hartree
77	B1	0	3.99467 Hartree
78	B2	0	4.07228 Hartree
79	A1	0	4.48765 Hartree
80	A1	0	4.51874 Hartree
81	A2	0	4.61993 Hartree
82	A1	0	4.63325 Hartree
83	B1	0	4.71655 Hartree
84	A2	0	4.78626 Hartree
85	A1	0	4.80527 Hartree
86	B2	0	4.84157 Hartree
87	A1	0	5.20018 Hartree
88	B1	0	5.22393 Hartree
89	B2	0	5.28806 Hartree
90	A1	0	6.13784 Hartree
91	A1	0	24.16521 Hartree
92	A1	0	35.28095 Hartree
93	A1	0	36.02282 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.45145
2	N	0.04728
3	N	-0.04409
4	H	0.22413
5	H	0.22413

Natural Atomic Orbitals

Display Range		- / 93
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999981980	-10.210608784 Hartree
2	C1 Val(2s)	1.026107518	-0.168462830 Hartree
3	C1 Ryd(3s)	0.001616703	0.592884972 Hartree
4	C1 Ryd(4s)	0.000042492	2.889796274 Hartree
5	C1 Ryd(5s)	0.000000316	19.179779874 Hartree
6	C1 Val(2p)	1.341115775	-0.161525015 Hartree
7	C1 Ryd(3p)	0.008619612	0.433828098 Hartree
8	C1 Ryd(4p)	0.000079704	1.162096905 Hartree
9	C1 Ryd(5p)	0.000017534	1.565528653 Hartree
10	C1 Val(2p)	1.189586508	-0.091311233 Hartree
11	C1 Ryd(3p)	0.001359412	0.748435523 Hartree
12	C1 Ryd(4p)	0.000284533	1.728162998 Hartree
13	C1 Ryd(5p)	0.000058283	1.407970596 Hartree
14	C1 Val(2p)	0.873199351	-0.038858024 Hartree
15	C1 Ryd(3p)	0.004661902	0.462613987 Hartree
16	C1 Ryd(4p)	0.000420291	1.788333190 Hartree
17	C1 Ryd(5p)	0.000059249	2.547077029 Hartree
18	C1 Ryd(4d)	0.000000000	1.612690148 Hartree
19	C1 Ryd(3d)	0.000000000	2.315121923 Hartree
20	C1 Ryd(3d)	0.000947681	1.896164182 Hartree
21	C1 Ryd(4d)	0.000015658	2.530427625 Hartree
22	C1 Ryd(3d)	0.000417123	2.345973296 Hartree
23	C1 Ryd(4d)	0.000069979	2.663634476 Hartree
24	C1 Ryd(3d)	0.001076210	2.068795599 Hartree
25	C1 Ryd(4d)	0.000038674	2.632005993 Hartree
26	C1 Ryd(3d)	0.001639029	2.698550721 Hartree
27	C1 Ryd(4d)	0.000034330	3.004977454 Hartree
28	N2 Cor(1s)	1.999991814	-14.462303592 Hartree
29	N2 Val(2s)	1.137054959	-0.383360519 Hartree
30	N2 Ryd(3s)	0.005268681	0.869160942 Hartree
31	N2 Ryd(4s)	0.000138820	3.495441926 Hartree
32	N2 Ryd(5s)	0.000000182	29.831252213 Hartree
33	N2 Val(2p)	1.287182783	-0.286329985 Hartree
34	N2 Ryd(3p)	0.000298523	0.604605554 Hartree
35	N2 Ryd(4p)	0.000016669	1.420266923 Hartree
36	N2 Ryd(5p)	0.000003736	3.206519879 Hartree
37	N2 Val(2p)	1.231447987	-0.289084537 Hartree
38	N2 Ryd(3p)	0.002981029	0.625809997 Hartree
39	N2 Ryd(4p)	0.000143268	1.441393401 Hartree
40	N2 Ryd(5p)	0.000002670	3.251362818 Hartree
41	N2 Val(2p)	1.269348758	-0.219025181 Hartree
42	N2 Ryd(3p)	0.011347167	1.543405485 Hartree
43	N2 Ryd(4p)	0.000077273	5.032215399 Hartree
44	N2 Ryd(5p)	0.000001991	4.095613090 Hartree
45	N2 Ryd(4d)	0.000000000	1.635157908 Hartree
46	N2 Ryd(3d)	0.000000000	4.125190407 Hartree
47	N2 Ryd(3d)	0.004322766	2.186995681 Hartree
48	N2 Ryd(4d)	0.000042070	4.473588063 Hartree
49	N2 Ryd(3d)	0.001280113	2.266763999 Hartree
50	N2 Ryd(4d)	0.000014670	4.655158391 Hartree
51	N2 Ryd(3d)	0.000016429	1.651788833 Hartree
52	N2 Ryd(4d)	0.000003076	4.167138602 Hartree
53	N2 Ryd(3d)	0.001568312	3.448094669 Hartree
54	N2 Ryd(4d)	0.000161870	5.116955676 Hartree
55	N3 Cor(1s)	1.999989156	-14.389230349 Hartree
56	N3 Val(2s)	1.608810463	-0.433838677 Hartree
57	N3 Ryd(3s)	0.008690158	1.511681625 Hartree
58	N3 Ryd(4s)	0.000008635	22.755850083 Hartree
59	N3 Ryd(5s)	0.000000283	9.877723378 Hartree
60	N3 Val(2p)	1.343694538	-0.212242050 Hartree
61	N3 Ryd(3p)	0.008548837	0.531394559 Hartree
62	N3 Ryd(5p)	0.000000605	2.229025794 Hartree
63	N3 Ryd(4p)	0.000029244	1.946235872 Hartree
64	N3 Val(2p)	0.812191381	-0.192414905 Hartree
65	N3 Ryd(3p)	0.001265426	0.543854108 Hartree
66	N3 Ryd(4p)	0.000030427	2.247908812 Hartree
67	N3 Ryd(5p)	0.000008493	1.969749545 Hartree
68	N3 Val(2p)	1.244704515	-0.117737146 Hartree
69	N3 Ryd(3p)	0.002105066	0.566048927 Hartree
70	N3 Ryd(4p)	0.000299810	2.495149076 Hartree
71	N3 Ryd(5p)	0.000057299	3.472296721 Hartree
72	N3 Ryd(4d)	0.000000000	1.471987737 Hartree
73	N3 Ryd(3d)	0.000000000	4.272138681 Hartree
74	N3 Ryd(3d)	0.004302598	1.843959377 Hartree
75	N3 Ryd(4d)	0.000033542	4.421542129 Hartree
76	N3 Ryd(3d)	0.004007150	1.871351482 Hartree
77	N3 Ryd(4d)	0.000005371	4.444754262 Hartree
78	N3 Ryd(3d)	0.000019641	1.473155145 Hartree
79	N3 Ryd(4d)	0.000000791	4.275986174 Hartree
80	N3 Ryd(3d)	0.005235826	2.631233585 Hartree
81	N3 Ryd(4d)	0.000051313	4.965285501 Hartree
82	H4 Val(1s)	0.774317985	0.026884665 Hartree
83	H4 Ryd(2s)	0.000392320	0.688580866 Hartree
84	H4 Ryd(3s)	0.000043075	2.080425237 Hartree
85	H4 Ryd(2p)	0.000364062	1.712510472 Hartree
86	H4 Ryd(2p)	0.000583837	2.360351908 Hartree
87	H4 Ryd(2p)	0.000170704	2.115524623 Hartree
88	H5 Val(1s)	0.774317985	0.026884665 Hartree
89	H5 Ryd(2s)	0.000392320	0.688580866 Hartree
90	H5 Ryd(3s)	0.000043075	2.080425237 Hartree
91	H5 Ryd(2p)	0.000364062	1.712510472 Hartree
92	H5 Ryd(2p)	0.000583837	2.360351908 Hartree
93	H5 Ryd(2p)	0.000170704	2.115524623 Hartree

Natural Hybrid Orbitals

Display Range		- / 93
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999981980	-10.210608784 Hartree
2	CR(1)N2 s(100.00%)	1.999991814	-14.462303592 Hartree
3	CR(1)N3 s(100.00%)	1.999989156	-14.389230349 Hartree
4	LP(1)C1 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.346905439	-0.165989819 Hartree
5	LP(1)N3 s(66.39%)p0.51(33.54%)d0.00(0.07%)	1.975799742	-0.494179463 Hartree
6	BD(1)C1(N2) 1s(30.40%)p2.28(69.41%)d0.01(0.19%)	0.713443353	0.046357993 Hartree
7	BD(1)N2(C1) 2s(53.83%)p0.86(46.12%)d0.00(0.05%)	1.299311748	-0.368609831 Hartree
8	BD(1)C1(H4) 1s(34.82%)p1.87(65.11%)d0.00(0.06%)	1.192423490	-0.149296582 Hartree
9	BD(1)H4(C1) 4s(99.92%)p0.00(0.08%)	0.774980508	0.029322281 Hartree
10	BD(1)C1(H5) 1s(34.82%)p1.87(65.11%)d0.00(0.06%)	1.192423490	-0.149296582 Hartree
11	BD(1)H5(C1) 5s(99.92%)p0.00(0.08%)	0.774980508	0.029322281 Hartree
12	BD(1)N2(N3) 2s(46.23%)p1.16(53.67%)d0.00(0.10%)	1.114578772	-0.227126304 Hartree
13	BD(1)N3(N2) 3s(34.16%)p1.91(65.40%)d0.01(0.44%)	0.892478376	-0.023244434 Hartree
14	BD(2)N2(N3) 2s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.285691867	-0.281946882 Hartree
15	BD(2)N3(N2) 3s(0.00%)p1.00(99.63%)d0.00(0.37%)	1.346863266	-0.209607594 Hartree
16	BD(3)N2(N3) 2s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.232384795	-0.287762575 Hartree
17	BD(3)N3(N2) 3s(0.00%)p1.00(99.50%)d0.01(0.50%)	0.817001308	-0.184222373 Hartree
18	RY(1)C1 s(0.00%)p1.00(96.10%)d0.04(3.90%)	0.003890525	0.499450172 Hartree
19	RY(2)C1 s(0.00%)p1.00(80.76%)d0.24(19.24%)	0.001389225	1.142453187 Hartree
20	RY(3)C1 s(37.97%)p1.11(42.10%)d0.52(19.93%)	0.000854368	2.865228580 Hartree
21	RY(4)C1 s(1.70%)p54.41(92.76%)d3.25(5.53%)	0.000132820	0.640404343 Hartree
22	RY(5)C1 s(25.88%)p0.04(0.95%)d2.83(73.17%)	0.000002911	1.900758019 Hartree
23	RY(6)C1 s(24.87%)p1.97(49.10%)d1.05(26.03%)	0.000001736	1.904568078 Hartree
24	RY(7)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.143154296 Hartree
25	RY(8)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.570126414 Hartree
26	RY(9)C1 s(61.36%)p0.29(17.95%)d0.34(20.69%)	0.000000509	7.477329062 Hartree
27	RY(10)C1 s(32.75%)p1.11(36.31%)d0.94(30.94%)	0.000000000	3.939736398 Hartree
28	RY(11)C1 s(7.53%)p9.13(68.76%)d3.15(23.71%)	0.000000000	2.906029044 Hartree
29	RY(12)C1 s(55.60%)p0.42(23.39%)d0.38(21.01%)	0.000000000	9.759449859 Hartree
30	RY(13)C1 s(18.13%)p1.54(27.87%)d2.98(54.00%)	0.000000000	2.457384762 Hartree
31	RY(14)C1 s(2.86%)p3.35(9.59%)d30.58(87.55%)	0.000000000	2.609860113 Hartree
32	RY(15)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.612690148 Hartree
33	RY(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.315121923 Hartree
34	RY(17)C1 s(0.00%)p1.00(3.81%)d25.27(96.19%)	0.000000000	1.871683466 Hartree
35	RY(18)C1 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000000000	2.508095919 Hartree
36	RY(19)C1 s(6.12%)p2.60(15.89%)d12.74(77.99%)	0.000000000	1.788176490 Hartree
37	RY(20)C1 s(4.78%)p4.62(22.09%)d15.29(73.13%)	0.000000000	3.040707152 Hartree
38	RY(21)C1 s(9.42%)p7.61(71.65%)d2.01(18.93%)	0.000000000	0.894940490 Hartree
39	RY(22)C1 s(10.97%)p3.75(41.19%)d4.36(47.84%)	0.000000000	3.385569488 Hartree
40	RY(1)N2 s(13.41%)p6.44(86.44%)d0.01(0.15%)	0.010859936	1.127608703 Hartree
41	RY(2)N2 s(0.00%)p1.00(5.43%)d17.41(94.57%)	0.006174679	1.937392368 Hartree
42	RY(3)N2 s(0.00%)p1.00(88.08%)d0.14(11.92%)	0.003484943	0.769295358 Hartree
43	RY(4)N2 s(61.55%)p0.04(2.65%)d0.58(35.80%)	0.000228137	2.605639159 Hartree
44	RY(5)N2 s(25.88%)p0.18(4.70%)d2.68(69.42%)	0.000005450	3.591058650 Hartree
45	RY(6)N2 s(30.18%)p1.81(54.48%)d0.51(15.35%)	0.000002388	6.526417454 Hartree
46	RY(7)N2 s(18.53%)p2.86(53.06%)d1.53(28.41%)	0.000001089	4.372631799 Hartree
47	RY(8)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.178470096 Hartree
48	RY(9)N2 s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.000000000	3.213755861 Hartree
49	RY(10)N2 s(0.10%)p99.99(99.78%)d1.20(0.12%)	0.000000000	1.566823817 Hartree
50	RY(11)N2 s(0.05%)p99.99(99.90%)d1.20(0.06%)	0.000000000	3.259084242 Hartree
51	RY(12)N2 s(90.54%)p0.04(3.28%)d0.07(6.18%)	0.000000000	23.140678982 Hartree
52	RY(13)N2 s(5.84%)p8.54(49.92%)d7.57(44.24%)	0.000000000	3.257896650 Hartree
53	RY(14)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.635157908 Hartree
54	RY(15)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	4.125190407 Hartree
55	RY(16)N2 s(0.00%)p1.00(94.75%)d0.06(5.25%)	0.000000000	0.909553705 Hartree
56	RY(17)N2 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000000000	4.648420967 Hartree
57	RY(18)N2 s(0.00%)p1.00(11.63%)d7.60(88.37%)	0.000000000	2.076806945 Hartree
58	RY(19)N2 s(0.00%)p1.00(0.37%)d99.99(99.63%)	0.000000000	4.583774348 Hartree
59	RY(20)N2 s(6.39%)p2.87(18.32%)d11.78(75.29%)	0.000000000	2.014106677 Hartree
60	RY(21)N2 s(0.18%)p99.99(20.83%)d99.99(78.98%)	0.000000000	4.449766142 Hartree
61	RY(22)N2 s(47.29%)p0.14(6.85%)d0.97(45.86%)	0.000000000	8.141994987 Hartree
62	RY(1)N3 s(0.00%)p1.00(97.84%)d0.02(2.16%)	0.009746100	0.548261557 Hartree
63	RY(2)N3 s(80.12%)p0.22(17.98%)d0.02(1.90%)	0.001683587	2.017803290 Hartree
64	RY(3)N3 s(0.00%)p1.00(96.81%)d0.03(3.19%)	0.000506941	0.501980556 Hartree
65	RY(4)N3 s(12.36%)p5.49(67.87%)d1.60(19.77%)	0.000017599	3.451185673 Hartree
66	RY(5)N3 s(18.99%)p2.80(53.17%)d1.47(27.83%)	0.000002525	3.635463824 Hartree
67	RY(6)N3 s(42.56%)p0.94(39.89%)d0.41(17.56%)	0.000001422	14.004287846 Hartree
68	RY(7)N3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.230174133 Hartree
69	RY(8)N3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.940311711 Hartree
70	RY(9)N3 s(64.53%)p0.30(19.35%)d0.25(16.12%)	0.000000000	4.068208650 Hartree
71	RY(10)N3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.303155609 Hartree
72	RY(11)N3 s(0.00%)p1.00(99.99%)d0.00(0.00%)	0.000000000	1.989485078 Hartree
73	RY(12)N3 s(4.10%)p12.67(51.94%)d10.73(43.96%)	0.000000000	1.412490959 Hartree
74	RY(13)N3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.471987737 Hartree
75	RY(14)N3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	4.272138681 Hartree
76	RY(15)N3 s(0.00%)p1.00(2.29%)d42.74(97.71%)	0.000000000	1.849336046 Hartree
77	RY(16)N3 s(0.00%)p1.00(0.25%)d99.99(99.75%)	0.000000000	4.401439829 Hartree
78	RY(17)N3 s(0.00%)p1.00(3.18%)d30.46(96.82%)	0.000000000	1.873094877 Hartree
79	RY(18)N3 s(0.03%)p19.12(0.56%)d99.99(99.42%)	0.000000000	4.407279661 Hartree
80	RY(19)N3 s(0.36%)p19.04(6.94%)d99.99(92.70%)	0.000000000	1.933443411 Hartree
81	RY(20)N3 s(0.32%)p13.92(4.49%)d99.99(95.19%)	0.000000000	4.360780235 Hartree
82	RY(21)N3 s(57.76%)p0.18(10.31%)d0.55(31.92%)	0.000000550	11.405358675 Hartree
83	RY(22)N3 s(18.30%)p1.59(29.08%)d2.87(52.62%)	0.000000000	7.695665624 Hartree
84	RY(1)H4 s(96.79%)p0.03(3.21%)	0.000405916	0.720771379 Hartree
85	RY(2)H4 s(0.00%)p1.00(100.00%)	0.000364062	1.712510472 Hartree
86	RY(3)H4 s(31.87%)p2.14(68.13%)	0.000105249	2.460074491 Hartree
87	RY(4)H4 s(69.39%)p0.44(30.61%)	0.000015696	1.980913612 Hartree
88	RY(5)H4 s(2.04%)p48.08(97.96%)	0.000000551	2.080685537 Hartree
89	RY(1)H5 s(96.79%)p0.03(3.21%)	0.000405916	0.720771379 Hartree
90	RY(2)H5 s(0.00%)p1.00(100.00%)	0.000364062	1.712510472 Hartree
91	RY(3)H5 s(31.87%)p2.14(68.13%)	0.000105249	2.460074491 Hartree
92	RY(4)H5 s(69.39%)p0.44(30.61%)	0.000015696	1.980913612 Hartree
93	RY(5)H5 s(2.04%)p48.08(97.96%)	0.000000551	2.080685537 Hartree

Natural Bond Orbitals

Display Range		- / 93
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999981980	-10.210608784 Hartree
2	CR(1)N2	2	1.999991814	-14.462303592 Hartree
3	CR(1)N3	3	1.999989156	-14.389230349 Hartree
4	LP(1)C1	4	1.346905439	-0.165989819 Hartree
5	LP(1)N3	5	1.975799742	-0.494179463 Hartree
6	BD(1)C1-N2	6, 7	1.994981761	-0.850468507 Hartree
7	BD(1)C1-H4	8, 9	1.959547571	-0.522065247 Hartree
8	BD(1)C1-H5	10, 11	1.959547571	-0.522065247 Hartree
9	BD(1)N2-N3	12, 13	1.996362589	-1.031414564 Hartree
10	BD(2)N2-N3	14, 15	1.996092094	-0.456786110 Hartree
11	BD(3)N2-N3	16, 17	1.982832676	-0.466909450 Hartree
12	BD*(1)C1-N2		0.017773340	0.528216668 Hartree
13	BD*(1)C1-H4		0.007856427	0.402090946 Hartree
14	BD*(1)C1-H5		0.007856427	0.402090946 Hartree
15	BD*(1)N2-N3		0.010694559	0.781043826 Hartree
16	BD*(2)N2-N3		0.636463038	-0.034768365 Hartree
17	BD*(3)N2-N3		0.066553426	-0.005075497 Hartree
18	RY(1)C1	18	0.003890525	0.499450172 Hartree
19	RY(2)C1	19	0.001389225	1.142453187 Hartree
20	RY(3)C1	20	0.000854368	2.865228580 Hartree
21	RY(4)C1	21	0.000132820	0.640404343 Hartree
22	RY(5)C1	22	0.000002911	1.900758019 Hartree
23	RY(6)C1	23	0.000001736	1.904568078 Hartree
24	RY(7)C1	24	0.000000000	1.143154296 Hartree
25	RY(8)C1	25	0.000000000	1.570126414 Hartree
26	RY(9)C1	26	0.000000509	7.477329062 Hartree
27	RY(10)C1	27	0.000000000	3.939736398 Hartree
28	RY(11)C1	28	0.000000000	2.906029044 Hartree
29	RY(12)C1	29	0.000000000	9.759449859 Hartree
30	RY(13)C1	30	0.000000000	2.457384762 Hartree
31	RY(14)C1	31	0.000000000	2.609860113 Hartree
32	RY(15)C1	32	0.000000000	1.612690148 Hartree
33	RY(16)C1	33	0.000000000	2.315121923 Hartree
34	RY(17)C1	34	0.000000000	1.871683466 Hartree
35	RY(18)C1	35	0.000000000	2.508095919 Hartree
36	RY(19)C1	36	0.000000000	1.788176490 Hartree
37	RY(20)C1	37	0.000000000	3.040707152 Hartree
38	RY(21)C1	38	0.000000000	0.894940490 Hartree
39	RY(22)C1	39	0.000000000	3.385569488 Hartree
40	RY(1)N2	40	0.010859936	1.127608703 Hartree
41	RY(2)N2	41	0.006174679	1.937392368 Hartree
42	RY(3)N2	42	0.003484943	0.769295358 Hartree
43	RY(4)N2	43	0.000228137	2.605639159 Hartree
44	RY(5)N2	44	0.000005450	3.591058650 Hartree
45	RY(6)N2	45	0.000002388	6.526417454 Hartree
46	RY(7)N2	46	0.000001089	4.372631799 Hartree
47	RY(8)N2	47	0.000000000	1.178470096 Hartree
48	RY(9)N2	48	0.000000000	3.213755861 Hartree
49	RY(10)N2	49	0.000000000	1.566823817 Hartree
50	RY(11)N2	50	0.000000000	3.259084242 Hartree
51	RY(12)N2	51	0.000000000	23.140678982 Hartree
52	RY(13)N2	52	0.000000000	3.257896650 Hartree
53	RY(14)N2	53	0.000000000	1.635157908 Hartree
54	RY(15)N2	54	0.000000000	4.125190407 Hartree
55	RY(16)N2	55	0.000000000	0.909553705 Hartree
56	RY(17)N2	56	0.000000000	4.648420967 Hartree
57	RY(18)N2	57	0.000000000	2.076806945 Hartree
58	RY(19)N2	58	0.000000000	4.583774348 Hartree
59	RY(20)N2	59	0.000000000	2.014106677 Hartree
60	RY(21)N2	60	0.000000000	4.449766142 Hartree
61	RY(22)N2	61	0.000000000	8.141994987 Hartree
62	RY(1)N3	62	0.009746100	0.548261557 Hartree
63	RY(2)N3	63	0.001683587	2.017803290 Hartree
64	RY(3)N3	64	0.000506941	0.501980556 Hartree
65	RY(4)N3	65	0.000017599	3.451185673 Hartree
66	RY(5)N3	66	0.000002525	3.635463824 Hartree
67	RY(6)N3	67	0.000001422	14.004287846 Hartree
68	RY(7)N3	68	0.000000000	2.230174133 Hartree
69	RY(8)N3	69	0.000000000	1.940311711 Hartree
70	RY(9)N3	70	0.000000000	4.068208650 Hartree
71	RY(10)N3	71	0.000000000	2.303155609 Hartree
72	RY(11)N3	72	0.000000000	1.989485078 Hartree
73	RY(12)N3	73	0.000000000	1.412490959 Hartree
74	RY(13)N3	74	0.000000000	1.471987737 Hartree
75	RY(14)N3	75	0.000000000	4.272138681 Hartree
76	RY(15)N3	76	0.000000000	1.849336046 Hartree
77	RY(16)N3	77	0.000000000	4.401439829 Hartree
78	RY(17)N3	78	0.000000000	1.873094877 Hartree
79	RY(18)N3	79	0.000000000	4.407279661 Hartree
80	RY(19)N3	80	0.000000000	1.933443411 Hartree
81	RY(20)N3	81	0.000000000	4.360780235 Hartree
82	RY(21)N3	82	0.000000550	11.405358675 Hartree
83	RY(22)N3	83	0.000000000	7.695665624 Hartree
84	RY(1)H4	84	0.000405916	0.720771379 Hartree
85	RY(2)H4	85	0.000364062	1.712510472 Hartree
86	RY(3)H4	86	0.000105249	2.460074491 Hartree
87	RY(4)H4	87	0.000015696	1.980913612 Hartree
88	RY(5)H4	88	0.000000551	2.080685537 Hartree
89	RY(1)H5	89	0.000405916	0.720771379 Hartree
90	RY(2)H5	90	0.000364062	1.712510472 Hartree
91	RY(3)H5	91	0.000105249	2.460074491 Hartree
92	RY(4)H5	92	0.000015696	1.980913612 Hartree
93	RY(5)H5	93	0.000000551	2.080685537 Hartree

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