WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C2H7N
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-135.212446476 Hartree
Dipole Moment	1.0254 Debye
Server	class (386835)
CPU time	87.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	34.7769379	1.16003378244
b	9.2682717	0.30915626637
c	8.1908977	0.27321893802

Atom	Symbol	Charge
1	C	-0.254826
2	N	-0.284406
3	C	-0.254826
4	H	0.107810
5	H	0.108455
6	H	0.087961
7	H	0.185607
8	H	0.107810
9	H	0.087961
10	H	0.108455

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-14.29833
2	-	2	-	-10.18461
3	-	2	-	-10.1846
4	-	2	-	-0.90099
5	-	2	-	-0.70285
6	-	2	-	-0.63027
7	-	2	-	-0.49202
8	-	2	-	-0.44473
9	-	2	-	-0.43922
10	-	2	-	-0.39003
11	-	2	-	-0.36901
12	-	2	-	-0.3666
13	-	2	-	-0.22779
14	-	0	-	0.00271
15	-	0	-	0.02602
16	-	0	-	0.02861
17	-	0	-	0.04228
18	-	0	-	0.05869
19	-	0	-	0.06844
20	-	0	-	0.07929
21	-	0	-	0.1113
22	-	0	-	0.1155
23	-	0	-	0.13216
24	-	0	-	0.15612
25	-	0	-	0.16665
26	-	0	-	0.17455
27	-	0	-	0.20645
28	-	0	-	0.20654
29	-	0	-	0.22095
30	-	0	-	0.22915
31	-	0	-	0.23441
32	-	0	-	0.24302
33	-	0	-	0.26999
34	-	0	-	0.283
35	-	0	-	0.39089
36	-	0	-	0.40585
37	-	0	-	0.43932
38	-	0	-	0.47145
39	-	0	-	0.48217
40	-	0	-	0.5119
41	-	0	-	0.54472
42	-	0	-	0.56789
43	-	0	-	0.57755
44	-	0	-	0.6135
45	-	0	-	0.61424
46	-	0	-	0.64692
47	-	0	-	0.66981
48	-	0	-	0.68405
49	-	0	-	0.71281
50	-	0	-	0.72418
51	-	0	-	0.75795
52	-	0	-	0.78919
53	-	0	-	0.82223
54	-	0	-	0.88931
55	-	0	-	0.95716
56	-	0	-	0.99412
57	-	0	-	1.0149
58	-	0	-	1.07863
59	-	0	-	1.0911
60	-	0	-	1.16309
61	-	0	-	1.19949
62	-	0	-	1.24248
63	-	0	-	1.27535
64	-	0	-	1.33955
65	-	0	-	1.37951
66	-	0	-	1.44779
67	-	0	-	1.4689
68	-	0	-	1.48547
69	-	0	-	1.668
70	-	0	-	1.7426
71	-	0	-	1.76336
72	-	0	-	1.78447
73	-	0	-	1.81933
74	-	0	-	1.84691
75	-	0	-	1.9143
76	-	0	-	1.93024
77	-	0	-	1.98149
78	-	0	-	2.00993
79	-	0	-	2.13717
80	-	0	-	2.16805
81	-	0	-	2.19034
82	-	0	-	2.27474
83	-	0	-	2.30419
84	-	0	-	2.31668
85	-	0	-	2.33955
86	-	0	-	2.36202
87	-	0	-	2.43278
88	-	0	-	2.43478
89	-	0	-	2.62831
90	-	0	-	2.65081
91	-	0	-	2.65945
92	-	0	-	2.69066
93	-	0	-	2.69432
94	-	0	-	2.72861
95	-	0	-	2.86198
96	-	0	-	2.89903
97	-	0	-	3.14769
98	-	0	-	3.22616
99	-	0	-	3.22736
100	-	0	-	3.26286
101	-	0	-	3.34689
102	-	0	-	3.35228
103	-	0	-	3.3857
104	-	0	-	3.45069
105	-	0	-	3.48211
106	-	0	-	3.56762
107	-	0	-	3.60845
108	-	0	-	3.62004
109	-	0	-	4.12895
110	-	0	-	4.17732
111	-	0	-	4.22287
112	-	0	-	4.24147
113	-	0	-	4.24906
114	-	0	-	4.89283
115	-	0	-	4.98191
116	-	0	-	5.08774
117	-	0	-	5.15795
118	-	0	-	5.19805
119	-	0	-	5.32061
120	-	0	-	5.36819
121	-	0	-	23.95202
122	-	0	-	24.03808
123	-	0	-	35.55591
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.35842
2	N	-0.68118
3	C	-0.35842
4	H	0.19054
5	H	0.18200
6	H	0.15432
7	H	0.34430
8	H	0.19054
9	H	0.15432
10	H	0.18200

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999392426	-	-10.050834835
2	C1 Val(2S)	1.069046191	-	-0.245876030
3	C1 Ryd(4S)	0.002290709	-	0.770111814
4	C1 Ryd(3S)	0.000506865	-	0.558792059
5	C1 Ryd(5S)	0.000001776	-	23.327623086
6	C1 Val(2p)	1.189294089	-	-0.091044035
7	C1 Ryd(4p)	0.000684765	-	0.534410741
8	C1 Ryd(3p)	0.000033479	-	0.407282424
9	C1 Ryd(5p)	0.000030218	-	2.834113045
10	C1 Val(2p)	1.102652782	-	-0.081255512
11	C1 Ryd(4p)	0.002876275	-	0.554911200
12	C1 Ryd(3p)	0.000109908	-	0.405581516
13	C1 Ryd(5p)	0.000095267	-	2.883910383
14	C1 Val(2p)	0.984426016	-	-0.075535052
15	C1 Ryd(4p)	0.002688391	-	0.612484343
16	C1 Ryd(3p)	0.000343835	-	0.416483045
17	C1 Ryd(5p)	0.000060163	-	2.822976856
18	C1 Ryd(4d)	0.001010736	-	2.865148051
19	C1 Ryd(3d)	0.000034417	-	2.221146441
20	C1 Ryd(4d)	0.000444862	-	2.609529248
21	C1 Ryd(3d)	0.000117580	-	2.257595183
22	C1 Ryd(4d)	0.000948379	-	2.905558601
23	C1 Ryd(3d)	0.000032600	-	2.353679402
24	C1 Ryd(4d)	0.000264861	-	2.683528049
25	C1 Ryd(3d)	0.000057306	-	2.351569415
26	C1 Ryd(4d)	0.000940804	-	2.824612933
27	C1 Ryd(3d)	0.000034777	-	2.372769260
28	N2 Cor(1S)	1.999504064	-	-14.136780741
29	N2 Val(2S)	1.345274800	-	-0.541161083
30	N2 Ryd(3S)	0.003208892	-	0.727951781
31	N2 Ryd(4S)	0.000297306	-	1.445784834
32	N2 Ryd(5S)	0.000000510	-	35.009361111
33	N2 Val(2p)	1.642606133	-	-0.196675182
34	N2 Ryd(3p)	0.006562264	-	0.499236999
35	N2 Ryd(4p)	0.000272049	-	0.638326123
36	N2 Ryd(5p)	0.000016457	-	4.043122122
37	N2 Val(2p)	1.450229549	-	-0.200440668
38	N2 Ryd(3p)	0.004648344	-	0.489836830
39	N2 Ryd(4p)	0.000468822	-	0.683233761
40	N2 Ryd(5p)	0.000014031	-	4.187556390
41	N2 Val(2p)	1.211191594	-	-0.181545082
42	N2 Ryd(3p)	0.003224171	-	0.536535063
43	N2 Ryd(4p)	0.000341143	-	0.794795535
44	N2 Ryd(5p)	0.000022303	-	4.296593248
45	N2 Ryd(3d)	0.003572402	-	1.323747749
46	N2 Ryd(4d)	0.000105149	-	4.944151454
47	N2 Ryd(3d)	0.000732696	-	1.178752530
48	N2 Ryd(4d)	0.000195267	-	4.847991915
49	N2 Ryd(3d)	0.003039254	-	1.717122031
50	N2 Ryd(4d)	0.000056902	-	5.175806158
51	N2 Ryd(3d)	0.003595162	-	1.227378056
52	N2 Ryd(4d)	0.000071401	-	4.848321299
53	N2 Ryd(3d)	0.001724193	-	1.450078099
54	N2 Ryd(4d)	0.000209897	-	5.023271593
55	C3 Cor(1S)	1.999392426	-	-10.050834835
56	C3 Val(2S)	1.069046191	-	-0.245876030
57	C3 Ryd(4S)	0.002290709	-	0.770111814
58	C3 Ryd(3S)	0.000506865	-	0.558792059
59	C3 Ryd(5S)	0.000001776	-	23.327623087
60	C3 Val(2p)	1.189294089	-	-0.091044035
61	C3 Ryd(4p)	0.000684765	-	0.534410741
62	C3 Ryd(3p)	0.000033479	-	0.407282424
63	C3 Ryd(5p)	0.000030218	-	2.834113045
64	C3 Val(2p)	1.102652782	-	-0.081255512
65	C3 Ryd(4p)	0.002876275	-	0.554911200
66	C3 Ryd(3p)	0.000109908	-	0.405581516
67	C3 Ryd(5p)	0.000095267	-	2.883910382
68	C3 Val(2p)	0.984426016	-	-0.075535052
69	C3 Ryd(4p)	0.002688391	-	0.612484343
70	C3 Ryd(3p)	0.000343835	-	0.416483045
71	C3 Ryd(5p)	0.000060163	-	2.822976856
72	C3 Ryd(4d)	0.001010736	-	2.865148051
73	C3 Ryd(3d)	0.000034417	-	2.221146441
74	C3 Ryd(4d)	0.000444862	-	2.609529248
75	C3 Ryd(3d)	0.000117580	-	2.257595183
76	C3 Ryd(4d)	0.000948379	-	2.905558601
77	C3 Ryd(3d)	0.000032600	-	2.353679402
78	C3 Ryd(4d)	0.000264861	-	2.683528049
79	C3 Ryd(3d)	0.000057306	-	2.351569415
80	C3 Ryd(4d)	0.000940804	-	2.824612933
81	C3 Ryd(3d)	0.000034777	-	2.372769260
82	H4 Val(1S)	0.808340894	-	0.030125526
83	H4 Ryd(2S)	0.000368005	-	0.603173784
84	H4 Ryd(3S)	0.000088511	-	2.119328142
85	H4 Ryd(2p)	0.000139618	-	1.835719945
86	H4 Ryd(2p)	0.000230819	-	2.152488276
87	H4 Ryd(2p)	0.000287431	-	2.488436282
88	H5 Val(1S)	0.816320857	-	0.027439683
89	H5 Ryd(2S)	0.000892194	-	0.601012761
90	H5 Ryd(3S)	0.000108241	-	2.157380149
91	H5 Ryd(2p)	0.000397656	-	2.529927799
92	H5 Ryd(2p)	0.000166509	-	2.106238303
93	H5 Ryd(2p)	0.000118445	-	1.874109740
94	H6 Val(1S)	0.842357727	-	0.015384224
95	H6 Ryd(2S)	0.002453313	-	0.538002110
96	H6 Ryd(3S)	0.000088117	-	2.241345811
97	H6 Ryd(2p)	0.000372718	-	2.346672782
98	H6 Ryd(2p)	0.000284405	-	2.254434435
99	H6 Ryd(2p)	0.000122153	-	1.869644736
100	H7 Val(1S)	0.653255927	-	0.084966415
101	H7 Ryd(2S)	0.001207650	-	0.597403830
102	H7 Ryd(3S)	0.000168131	-	2.361032731
103	H7 Ryd(2p)	0.000343557	-	2.440248255
104	H7 Ryd(2p)	0.000497579	-	2.330009885
105	H7 Ryd(2p)	0.000228228	-	2.076850521
106	H8 Val(1S)	0.808340894	-	0.030125526
107	H8 Ryd(2S)	0.000368005	-	0.603173784
108	H8 Ryd(3S)	0.000088511	-	2.119328142
109	H8 Ryd(2p)	0.000139618	-	1.835719945
110	H8 Ryd(2p)	0.000230819	-	2.152488276
111	H8 Ryd(2p)	0.000287431	-	2.488436282
112	H9 Val(1S)	0.842357727	-	0.015384224
113	H9 Ryd(2S)	0.002453313	-	0.538002110
114	H9 Ryd(3S)	0.000088117	-	2.241345811
115	H9 Ryd(2p)	0.000372718	-	2.346672782
116	H9 Ryd(2p)	0.000284405	-	2.254434435
117	H9 Ryd(2p)	0.000122153	-	1.869644736
118	H10 Val(1S)	0.816320857	-	0.027439683
119	H10 Ryd(2S)	0.000892194	-	0.601012761
120	H10 Ryd(3S)	0.000108241	-	2.157380149
121	H10 Ryd(2p)	0.000397656	-	2.529927799
122	H10 Ryd(2p)	0.000166509	-	2.106238303
123	H10 Ryd(2p)	0.000118445	-	1.874109740

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(N2) 1s(26.14%)p2.82(73.78%)d0.00(0.08%)	0.793856027	-	-0.063252754
2	BD(1)N2(C1) 2s(30.67%)p2.25(69.09%)d0.01(0.23%)	1.206207416	-	-0.281051391
3	BD(1)C1(H8) 1s(24.41%)p3.09(75.53%)d0.00(0.05%)	1.188628119	-	-0.134164664
4	BD(1)H8(C1) 8s(99.95%)p0.00(0.05%)	0.808737840	-	0.031533741
5	BD(1)C1(H9) 1s(25.17%)p2.97(74.77%)d0.00(0.06%)	1.182146286	-	-0.140965938
6	BD(1)H9(C1) 9s(99.95%)p0.00(0.05%)	0.842791841	-	0.019611208
7	BD(1)C1(H10) 1s(24.46%)p3.09(75.49%)d0.00(0.06%)	1.188123205	-	-0.135987787
8	BD(1)H10(C1) 10s(99.95%)p0.00(0.05%)	0.816737623	-	0.029756069
9	BD(1)N2(C3) 2s(30.67%)p2.25(69.09%)d0.01(0.23%)	1.206207416	-	-0.281051391
10	BD(1)C3(N2) 3s(26.14%)p2.82(73.78%)d0.00(0.08%)	0.793856027	-	-0.063252754
11	BD(1)N2(H7) 2s(21.58%)p3.62(78.15%)d0.01(0.26%)	1.343002168	-	-0.262088524
12	BD(1)H7(N2) 7s(99.96%)p0.00(0.04%)	0.653488180	-	0.089482778
13	BD(1)C3(H4) 3s(24.41%)p3.09(75.53%)d0.00(0.05%)	1.188628119	-	-0.134164664
14	BD(1)H4(C3) 4s(99.95%)p0.00(0.05%)	0.808737840	-	0.031533741
15	BD(1)C3(H5) 3s(24.46%)p3.09(75.49%)d0.00(0.06%)	1.188123205	-	-0.135987787
16	BD(1)H5(C3) 5s(99.95%)p0.00(0.05%)	0.816737623	-	0.029756069
17	BD(1)C3(H6) 3s(25.17%)p2.97(74.77%)d0.00(0.06%)	1.182146286	-	-0.140965938
18	BD(1)H6(C3) 6s(99.95%)p0.00(0.05%)	0.842791841	-	0.019611208
19	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999388827	-	-10.050781717
20	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999502433	-	-14.136799954
21	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999388827	-	-10.050781717
22	LP(1)N2 s(17.04%)p4.86(82.78%)d0.01(0.17%)	1.918440607	-	-0.286734638
23	RY*(1)C1 s(15.76%)p4.33(68.24%)d1.02(16.00%)	0.003362150	-	0.862810174
24	RY*(2)C1 s(15.03%)p5.53(83.10%)d0.12(1.86%)	0.001237707	-	0.992464998
25	RY*(3)C1 s(13.48%)p1.97(26.52%)d4.45(60.01%)	0.001174138	-	1.547835640
26	RY*(4)C1 s(37.90%)p1.02(38.60%)d0.62(23.49%)	0.000262508	-	1.065834172
27	RY*(5)C1 s(1.76%)p41.26(72.50%)d14.65(25.75%)	0.000164891	-	1.079902215
28	RY*(6)C1 s(1.30%)p16.53(21.51%)d59.33(77.19%)	0.000054477	-	2.177237069
29	RY*(7)C1 s(33.75%)p1.42(47.84%)d0.55(18.40%)	0.000002366	-	0.785380557
30	RY*(8)C1 s(4.56%)p18.84(85.94%)d2.08(9.49%)	0.000000453	-	0.640221219
31	RY*(9)C1 s(3.14%)p28.58(89.75%)d2.27(7.11%)	0.000000664	-	2.365194952
32	RY*(10)C1 s(25.53%)p1.19(30.26%)d1.73(44.21%)	0.000000989	-	1.631460076
33	RY*(11)C1 s(99.06%)p0.00(0.35%)d0.01(0.59%)	0.000000042	-	23.132215823
34	RY*(12)C1 s(0.37%)p99.99(95.90%)d10.23(3.74%)	0.000004570	-	2.687437744
35	RY*(13)C1 s(29.32%)p0.78(22.84%)d1.63(47.84%)	0.000000129	-	1.713585972
36	RY*(14)C1 s(0.33%)p7.09(2.35%)d99.99(97.32%)	0.000000505	-	2.717044176
37	RY*(15)C1 s(0.19%)p99.99(96.77%)d16.44(3.05%)	0.000000470	-	0.446609775
38	RY*(16)C1 s(0.16%)p99.99(96.56%)d20.93(3.28%)	0.000000295	-	2.770271579
39	RY*(17)C1 s(3.09%)p1.99(6.16%)d29.35(90.74%)	0.000000108	-	2.767628979
40	RY*(18)C1 s(0.94%)p1.37(1.28%)d99.99(97.78%)	0.000000095	-	2.454500689
41	RY*(19)C1 s(1.03%)p2.03(2.09%)d94.05(96.88%)	0.000000408	-	2.598821251
42	RY*(20)C1 s(0.05%)p20.57(0.97%)d99.99(98.99%)	0.000000106	-	2.362800432
43	RY*(21)C1 s(12.88%)p0.78(10.02%)d5.99(77.10%)	0.000005014	-	2.334928790
44	RY*(22)C1 s(0.20%)p4.24(0.87%)d99.99(98.93%)	0.000004928	-	2.420238208
45	RY*(1)N2 s(10.91%)p7.95(86.72%)d0.22(2.37%)	0.004821195	-	0.531958287
46	RY*(2)N2 s(18.29%)p3.20(58.48%)d1.27(23.23%)	0.001402916	-	1.289146201
47	RY*(3)N2 s(0.00%)p1.00(77.75%)d0.29(22.25%)	0.000567221	-	1.446548624
48	RY*(4)N2 s(72.22%)p0.30(21.94%)d0.08(5.84%)	0.000469403	-	0.951835386
49	RY*(5)N2 s(0.00%)p1.00(40.29%)d1.48(59.71%)	0.000279398	-	1.713587437
50	RY*(6)N2 s(0.00%)p1.00(18.17%)d4.50(81.83%)	0.000160103	-	3.498456837
51	RY*(7)N2 s(32.62%)p1.06(34.52%)d1.01(32.86%)	0.000063853	-	1.071838157
52	RY*(8)N2 s(10.95%)p2.10(22.99%)d6.03(66.05%)	0.000033975	-	1.646709483
53	RY*(9)N2 s(0.07%)p99.99(95.11%)d72.62(4.82%)	-0.000000000	-	3.901595807
54	RY*(10)N2 s(1.31%)p67.29(88.35%)d7.88(10.34%)	0.000000000	-	0.678261704
55	RY*(11)N2 s(0.00%)p1.00(59.10%)d0.69(40.90%)	0.000007005	-	0.950613363
56	RY*(12)N2 s(0.00%)p1.00(96.11%)d0.04(3.89%)	0.000006046	-	4.163888341
57	RY*(13)N2 s(1.06%)p86.83(91.85%)d6.71(7.09%)	0.000000000	-	3.741141808
58	RY*(14)N2 s(0.54%)p3.87(2.10%)d99.99(97.36%)	-0.000000000	-	4.847295738
59	RY*(15)N2 s(0.00%)p1.00(4.32%)d22.14(95.68%)	0.000006047	-	1.789690868
60	RY*(16)N2 s(99.99%)p0.00(0.00%)d0.00(0.00%)	-0.000000000	-	35.028631722
61	RY*(17)N2 s(15.87%)p3.69(58.47%)d1.62(25.67%)	0.000000000	-	0.957669704
62	RY*(18)N2 s(0.00%)p1.00(4.55%)d20.97(95.45%)	0.000007554	-	4.977386761
63	RY*(19)N2 s(25.86%)p0.87(22.41%)d2.00(51.73%)	0.000000000	-	1.392421802
64	RY*(20)N2 s(2.13%)p0.98(2.08%)d45.05(95.79%)	-0.000000000	-	4.738438867
65	RY*(21)N2 s(2.49%)p4.03(10.04%)d35.16(87.48%)	-0.000000000	-	1.368832095
66	RY*(22)N2 s(5.72%)p0.97(5.53%)d15.52(88.75%)	0.000000000	-	4.394128832
67	RY*(1)C3 s(15.76%)p4.33(68.24%)d1.02(16.00%)	0.003362150	-	0.862810174
68	RY*(2)C3 s(15.03%)p5.53(83.10%)d0.12(1.86%)	0.001237707	-	0.992464998
69	RY*(3)C3 s(13.48%)p1.97(26.52%)d4.45(60.01%)	0.001174138	-	1.547835640
70	RY*(4)C3 s(37.90%)p1.02(38.60%)d0.62(23.49%)	0.000262508	-	1.065834172
71	RY*(5)C3 s(1.76%)p41.26(72.50%)d14.65(25.75%)	0.000164891	-	1.079902215
72	RY*(6)C3 s(1.30%)p16.53(21.51%)d59.33(77.19%)	0.000054477	-	2.177237069
73	RY*(7)C3 s(33.75%)p1.42(47.84%)d0.55(18.40%)	0.000002366	-	0.785380557
74	RY*(8)C3 s(4.56%)p18.84(85.94%)d2.08(9.49%)	0.000000453	-	0.640221219
75	RY*(9)C3 s(3.14%)p28.58(89.75%)d2.27(7.11%)	0.000000664	-	2.365194952
76	RY*(10)C3 s(25.53%)p1.19(30.26%)d1.73(44.21%)	0.000000989	-	1.631460075
77	RY*(11)C3 s(99.06%)p0.00(0.35%)d0.01(0.59%)	0.000000042	-	23.132215824
78	RY*(12)C3 s(0.37%)p99.99(95.90%)d10.23(3.74%)	0.000004570	-	2.687437744
79	RY*(13)C3 s(29.32%)p0.78(22.84%)d1.63(47.84%)	0.000000129	-	1.713585973
80	RY*(14)C3 s(0.33%)p7.09(2.35%)d99.99(97.32%)	0.000000505	-	2.717044176
81	RY*(15)C3 s(0.19%)p99.99(96.77%)d16.44(3.05%)	0.000000470	-	0.446609775
82	RY*(16)C3 s(0.16%)p99.99(96.56%)d20.93(3.28%)	0.000000295	-	2.770271578
83	RY*(17)C3 s(3.09%)p1.99(6.16%)d29.35(90.74%)	0.000000108	-	2.767628980
84	RY*(18)C3 s(0.94%)p1.37(1.28%)d99.99(97.78%)	0.000000095	-	2.454500689
85	RY*(19)C3 s(1.03%)p2.03(2.09%)d94.05(96.88%)	0.000000408	-	2.598821251
86	RY*(20)C3 s(0.05%)p20.57(0.97%)d99.99(98.99%)	0.000000106	-	2.362800432
87	RY*(21)C3 s(12.88%)p0.78(10.02%)d5.99(77.10%)	0.000005014	-	2.334928790
88	RY*(22)C3 s(0.20%)p4.24(0.87%)d99.99(98.93%)	0.000004928	-	2.420238208
89	RY*(1)H4 s(97.61%)p0.02(2.39%)	0.000376177	-	0.660184139
90	RY*(2)H4 s(2.72%)p35.72(97.28%)	0.000151603	-	1.838380586
91	RY*(3)H4 s(95.02%)p0.05(4.98%)	0.000087740	-	2.025065192
92	RY*(4)H4 s(0.72%)p99.99(99.28%)	0.000085721	-	1.930685337
93	RY*(5)H4 s(3.97%)p24.17(96.03%)	0.000016197	-	2.743422959
94	RY*(1)H5 s(98.31%)p0.02(1.69%)	0.000910545	-	0.613952601
95	RY*(2)H5 s(38.20%)p1.62(61.80%)	0.000149980	-	1.994887411
96	RY*(3)H5 s(47.65%)p1.10(52.35%)	0.000096569	-	1.902063873
97	RY*(4)H5 s(3.66%)p26.34(96.34%)	0.000078869	-	2.071474993
98	RY*(5)H5 s(12.23%)p7.18(87.77%)	0.000030316	-	2.683973488
99	RY*(1)H6 s(97.25%)p0.03(2.75%)	0.002563498	-	0.564836468
100	RY*(2)H6 s(46.67%)p1.14(53.33%)	0.000120119	-	2.038460511
101	RY*(3)H6 s(21.74%)p3.60(78.26%)	0.000095453	-	1.877123420
102	RY*(4)H6 s(5.88%)p16.02(94.12%)	0.000075661	-	2.073406914
103	RY*(5)H6 s(28.52%)p2.51(71.48%)	0.000031860	-	2.692045577
104	RY*(1)H7 s(94.45%)p0.06(5.55%)	0.001269970	-	0.757232664
105	RY*(2)H7 s(8.45%)p10.84(91.55%)	0.000552443	-	1.948777117
106	RY*(3)H7 s(0.00%)p1.00(100.00%)	0.000228228	-	2.076850521
107	RY*(4)H7 s(93.99%)p0.06(6.01%)	0.000148987	-	2.384569984
108	RY*(5)H7 s(3.15%)p30.79(96.85%)	0.000013264	-	2.633598574
109	RY*(1)H8 s(97.61%)p0.02(2.39%)	0.000376177	-	0.660184139
110	RY*(2)H8 s(2.72%)p35.72(97.28%)	0.000151603	-	1.838380586
111	RY*(3)H8 s(95.02%)p0.05(4.98%)	0.000087740	-	2.025065192
112	RY*(4)H8 s(0.72%)p99.99(99.28%)	0.000085721	-	1.930685337
113	RY*(5)H8 s(3.97%)p24.17(96.03%)	0.000016197	-	2.743422959
114	RY*(1)H9 s(97.25%)p0.03(2.75%)	0.002563498	-	0.564836468
115	RY*(2)H9 s(46.67%)p1.14(53.33%)	0.000120119	-	2.038460511
116	RY*(3)H9 s(21.74%)p3.60(78.26%)	0.000095453	-	1.877123420
117	RY*(4)H9 s(5.88%)p16.02(94.12%)	0.000075661	-	2.073406914
118	RY*(5)H9 s(28.52%)p2.51(71.48%)	0.000031860	-	2.692045577
119	RY*(1)H10 s(98.31%)p0.02(1.69%)	0.000910545	-	0.613952601
120	RY*(2)H10 s(38.20%)p1.62(61.80%)	0.000149980	-	1.994887411
121	RY*(3)H10 s(47.65%)p1.10(52.35%)	0.000096569	-	1.902063873
122	RY*(4)H10 s(3.66%)p26.34(96.34%)	0.000078869	-	2.071474992
123	RY*(5)H10 s(12.23%)p7.18(87.77%)	0.000030316	-	2.683973488

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-N2	574, 575	1.993377998	-	-0.710656552
2	BD(1)C1-H8	576, 577	1.990249671	-	-0.504461588
3	BD(1)C1-H9	578, 579	1.996086742	-	-0.503450523
4	BD(1)C1-H10	580, 581	1.990724310	-	-0.502205008
5	BD(1)N2-C3	582, 583	1.993377998	-	-0.710656552
6	BD(1)N2-H7	584, 585	1.981001926	-	-0.593002192
7	BD(1)C3-H4	586, 587	1.990249671	-	-0.504461588
8	BD(1)C3-H5	588, 589	1.990724310	-	-0.502205008
9	BD(1)C3-H6	590, 591	1.996086742	-	-0.503450523
10	CR(1)C1	592	1.999388827	-	-10.050781717
11	CR(1)N2	593	1.999502433	-	-14.136799954
12	CR(1)C3	594	1.999388827	-	-10.050781717
13	LP(1)N2	595	1.918440606	-	-0.286734638
14	RY*(1)C1	596	0.003362150	-	0.862810174
15	RY*(2)C1	597	0.001237707	-	0.992464998
16	RY*(3)C1	598	0.001174138	-	1.547835640
17	RY*(4)C1	599	0.000262508	-	1.065834172
18	RY*(5)C1	600	0.000164891	-	1.079902215
19	RY*(6)C1	601	0.000054477	-	2.177237069
20	RY*(7)C1	602	0.000002366	-	0.785380557
21	RY*(8)C1	603	0.000000453	-	0.640221219
22	RY*(9)C1	604	0.000000664	-	2.365194952
23	RY*(10)C1	605	0.000000989	-	1.631460076
24	RY*(11)C1	606	0.000000042	-	23.132215823
25	RY*(12)C1	607	0.000004570	-	2.687437744
26	RY*(13)C1	608	0.000000129	-	1.713585972
27	RY*(14)C1	609	0.000000505	-	2.717044176
28	RY*(15)C1	610	0.000000470	-	0.446609775
29	RY*(16)C1	611	0.000000295	-	2.770271579
30	RY*(17)C1	612	0.000000108	-	2.767628979
31	RY*(18)C1	613	0.000000095	-	2.454500689
32	RY*(19)C1	614	0.000000408	-	2.598821251
33	RY*(20)C1	615	0.000000106	-	2.362800432
34	RY*(21)C1	616	0.000005014	-	2.334928790
35	RY*(22)C1	617	0.000004928	-	2.420238208
36	RY*(1)N2	618	0.004821195	-	0.531958287
37	RY*(2)N2	619	0.001402916	-	1.289146201
38	RY*(3)N2	620	0.000567221	-	1.446548624
39	RY*(4)N2	621	0.000469403	-	0.951835386
40	RY*(5)N2	622	0.000279398	-	1.713587437
41	RY*(6)N2	623	0.000160103	-	3.498456837
42	RY*(7)N2	624	0.000063853	-	1.071838157
43	RY*(8)N2	625	0.000033975	-	1.646709483
44	RY*(9)N2	626	-0.000000000	-	3.901595807
45	RY*(10)N2	627	0.000000000	-	0.678261704
46	RY*(11)N2	628	0.000007005	-	0.950613363
47	RY*(12)N2	629	0.000006046	-	4.163888341
48	RY*(13)N2	630	0.000000000	-	3.741141808
49	RY*(14)N2	631	-0.000000000	-	4.847295738
50	RY*(15)N2	632	0.000006047	-	1.789690868
51	RY*(16)N2	633	-0.000000000	-	35.028631722
52	RY*(17)N2	634	-0.000000000	-	0.957669704
53	RY*(18)N2	635	0.000007554	-	4.977386761
54	RY*(19)N2	636	0.000000000	-	1.392421802
55	RY*(20)N2	637	-0.000000000	-	4.738438867
56	RY*(21)N2	638	-0.000000000	-	1.368832095
57	RY*(22)N2	639	0.000000000	-	4.394128832
58	RY*(1)C3	640	0.003362150	-	0.862810174
59	RY*(2)C3	641	0.001237707	-	0.992464998
60	RY*(3)C3	642	0.001174138	-	1.547835640
61	RY*(4)C3	643	0.000262508	-	1.065834172
62	RY*(5)C3	644	0.000164891	-	1.079902215
63	RY*(6)C3	645	0.000054477	-	2.177237069
64	RY*(7)C3	646	0.000002366	-	0.785380557
65	RY*(8)C3	647	0.000000453	-	0.640221219
66	RY*(9)C3	648	0.000000664	-	2.365194952
67	RY*(10)C3	649	0.000000989	-	1.631460075
68	RY*(11)C3	650	0.000000042	-	23.132215824
69	RY*(12)C3	651	0.000004570	-	2.687437744
70	RY*(13)C3	652	0.000000129	-	1.713585973
71	RY*(14)C3	653	0.000000505	-	2.717044176
72	RY*(15)C3	654	0.000000470	-	0.446609775
73	RY*(16)C3	655	0.000000295	-	2.770271578
74	RY*(17)C3	656	0.000000108	-	2.767628980
75	RY*(18)C3	657	0.000000095	-	2.454500689
76	RY*(19)C3	658	0.000000408	-	2.598821251
77	RY*(20)C3	659	0.000000106	-	2.362800432
78	RY*(21)C3	660	0.000005014	-	2.334928790
79	RY*(22)C3	661	0.000004928	-	2.420238208
80	RY*(1)H4	662	0.000376177	-	0.660184139
81	RY*(2)H4	663	0.000151603	-	1.838380586
82	RY*(3)H4	664	0.000087740	-	2.025065192
83	RY*(4)H4	665	0.000085721	-	1.930685337
84	RY*(5)H4	666	0.000016197	-	2.743422959
85	RY*(1)H5	667	0.000910545	-	0.613952601
86	RY*(2)H5	668	0.000149980	-	1.994887411
87	RY*(3)H5	669	0.000096569	-	1.902063873
88	RY*(4)H5	670	0.000078869	-	2.071474993
89	RY*(5)H5	671	0.000030316	-	2.683973488
90	RY*(1)H6	672	0.002563498	-	0.564836468
91	RY*(2)H6	673	0.000120119	-	2.038460511
92	RY*(3)H6	674	0.000095453	-	1.877123420
93	RY*(4)H6	675	0.000075661	-	2.073406914
94	RY*(5)H6	676	0.000031860	-	2.692045577
95	RY*(1)H7	677	0.001269970	-	0.757232664
96	RY*(2)H7	678	0.000552443	-	1.948777117
97	RY*(3)H7	679	0.000228228	-	2.076850521
98	RY*(4)H7	680	0.000148987	-	2.384569984
99	RY*(5)H7	681	0.000013264	-	2.633598574
100	RY*(1)H8	682	0.000376177	-	0.660184139
101	RY*(2)H8	683	0.000151603	-	1.838380586
102	RY*(3)H8	684	0.000087740	-	2.025065192
103	RY*(4)H8	685	0.000085721	-	1.930685337
104	RY*(5)H8	686	0.000016197	-	2.743422959
105	RY*(1)H9	687	0.002563498	-	0.564836468
106	RY*(2)H9	688	0.000120119	-	2.038460511
107	RY*(3)H9	689	0.000095453	-	1.877123420
108	RY*(4)H9	690	0.000075661	-	2.073406914
109	RY*(5)H9	691	0.000031860	-	2.692045577
110	RY*(1)H10	692	0.000910545	-	0.613952601
111	RY*(2)H10	693	0.000149980	-	1.994887411
112	RY*(3)H10	694	0.000096569	-	1.902063873
113	RY*(4)H10	695	0.000078869	-	2.071474992
114	RY*(5)H10	696	0.000030316	-	2.683973488
115	BD*(1)C1-N2		0.006685444	-	0.366352407
116	BD*(1)C1-H8		0.007116288	-	0.401830665
117	BD*(1)C1-H9		0.028851384	-	0.382095793
118	BD*(1)C1-H10		0.014136517	-	0.395973290
119	BD*(1)N2-C3		0.006685444	-	0.366352407
120	BD*(1)N2-H7		0.015488421	-	0.420396446
121	BD*(1)C3-H4		0.007116288	-	0.401830665
122	BD*(1)C3-H5		0.014136517	-	0.395973290
123	BD*(1)C3-H6		0.028851384	-	0.382095793

PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686