WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H12O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-272.981126103 Hartree
Dipole Moment	1.5134 Debye
Server	batch (390277)
CPU time	22.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	7.1433545	0.23827665805
b	1.7137082	0.05716315252
c	1.4945947	0.04985431288

Atom	Symbol	Charge
1	C	-0.456850
2	C	0.137499
3	C	-0.260815
4	C	-0.245076
5	C	-0.442877
6	H	0.143370
7	H	0.139285
8	H	0.138687
9	H	0.148544
10	H	0.129968
11	H	0.127758
12	H	0.113392
13	O	-0.618250
14	H	0.379671
15	H	0.134521
16	H	0.157881
17	H	0.130423
18	H	0.142868

Display Range		- / 114
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13727 Hartree
2	-	2	-10.23066 Hartree
3	-	2	-10.17832 Hartree
4	-	2	-10.17530 Hartree
5	-	2	-10.17507 Hartree
6	-	2	-10.17121 Hartree
7	-	2	-1.00974 Hartree
8	-	2	-0.78939 Hartree
9	-	2	-0.74297 Hartree
10	-	2	-0.67821 Hartree
11	-	2	-0.60300 Hartree
12	-	2	-0.58163 Hartree
13	-	2	-0.47518 Hartree
14	-	2	-0.47003 Hartree
15	-	2	-0.43742 Hartree
16	-	2	-0.42804 Hartree
17	-	2	-0.40551 Hartree
18	-	2	-0.39302 Hartree
19	-	2	-0.38150 Hartree
20	-	2	-0.35724 Hartree
21	-	2	-0.34621 Hartree
22	-	2	-0.32673 Hartree
23	-	2	-0.32451 Hartree
24	-	2	-0.30956 Hartree
25	-	2	-0.26050 Hartree
26	-	0	0.07248 Hartree
27	-	0	0.10648 Hartree
28	-	0	0.11559 Hartree
29	-	0	0.12866 Hartree
30	-	0	0.14700 Hartree
31	-	0	0.15892 Hartree
32	-	0	0.16513 Hartree
33	-	0	0.17279 Hartree
34	-	0	0.17774 Hartree
35	-	0	0.19378 Hartree
36	-	0	0.19844 Hartree
37	-	0	0.20274 Hartree
38	-	0	0.22318 Hartree
39	-	0	0.24681 Hartree
40	-	0	0.25996 Hartree
41	-	0	0.27518 Hartree
42	-	0	0.28036 Hartree
43	-	0	0.49921 Hartree
44	-	0	0.50983 Hartree
45	-	0	0.52569 Hartree
46	-	0	0.55212 Hartree
47	-	0	0.57957 Hartree
48	-	0	0.58765 Hartree
49	-	0	0.60207 Hartree
50	-	0	0.64369 Hartree
51	-	0	0.65175 Hartree
52	-	0	0.67369 Hartree
53	-	0	0.71012 Hartree
54	-	0	0.74114 Hartree
55	-	0	0.77988 Hartree
56	-	0	0.79948 Hartree
57	-	0	0.83186 Hartree
58	-	0	0.86142 Hartree
59	-	0	0.88368 Hartree
60	-	0	0.89065 Hartree
61	-	0	0.89660 Hartree
62	-	0	0.90572 Hartree
63	-	0	0.92213 Hartree
64	-	0	0.92516 Hartree
65	-	0	0.94317 Hartree
66	-	0	0.95414 Hartree
67	-	0	0.96909 Hartree
68	-	0	0.97607 Hartree
69	-	0	0.99430 Hartree
70	-	0	1.01506 Hartree
71	-	0	1.07268 Hartree
72	-	0	1.10624 Hartree
73	-	0	1.15448 Hartree
74	-	0	1.30383 Hartree
75	-	0	1.37175 Hartree
76	-	0	1.40168 Hartree
77	-	0	1.42198 Hartree
78	-	0	1.50015 Hartree
79	-	0	1.54717 Hartree
80	-	0	1.63620 Hartree
81	-	0	1.70497 Hartree
82	-	0	1.72369 Hartree
83	-	0	1.78222 Hartree
84	-	0	1.78549 Hartree
85	-	0	1.85611 Hartree
86	-	0	1.88319 Hartree
87	-	0	1.92956 Hartree
88	-	0	1.94852 Hartree
89	-	0	1.96584 Hartree
90	-	0	1.98213 Hartree
91	-	0	2.01027 Hartree
92	-	0	2.05209 Hartree
93	-	0	2.14746 Hartree
94	-	0	2.19679 Hartree
95	-	0	2.20758 Hartree
96	-	0	2.22427 Hartree
97	-	0	2.23734 Hartree
98	-	0	2.32618 Hartree
99	-	0	2.35014 Hartree
100	-	0	2.36614 Hartree
101	-	0	2.40120 Hartree
102	-	0	2.48560 Hartree
103	-	0	2.56013 Hartree
104	-	0	2.59094 Hartree
105	-	0	2.61029 Hartree
106	-	0	2.74304 Hartree
107	-	0	2.80070 Hartree
108	-	0	2.88386 Hartree
109	-	0	3.76628 Hartree
110	-	0	4.13692 Hartree
111	-	0	4.22694 Hartree
112	-	0	4.32131 Hartree
113	-	0	4.43892 Hartree
114	-	0	4.56559 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.70746
2	C	0.10126
3	C	-0.48721
4	C	-0.45996
5	C	-0.67826
6	H	0.23409
7	H	0.22435
8	H	0.22418
9	H	0.24138
10	H	0.22816
11	H	0.23336
12	H	0.21786
13	O	-0.75739
14	H	0.46195
15	H	0.22649
16	H	0.24289
17	H	0.21964
18	H	0.23467

Display Range		- / 114
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994603	-10.175265640 Hartree
2	C1 Val(2s)	1.117107373	-0.188470024 Hartree
3	C1 Ryd(3s)	0.000322141	1.328287795 Hartree
4	C1 Ryd(4s)	0.000026082	4.201677873 Hartree
5	C1 Val(2p)	1.164156620	-0.068644977 Hartree
6	C1 Ryd(3p)	0.001506449	0.637591399 Hartree
7	C1 Val(2p)	1.191443181	-0.072922626 Hartree
8	C1 Ryd(3p)	0.001553371	0.633003356 Hartree
9	C1 Val(2p)	1.225893152	-0.080743281 Hartree
10	C1 Ryd(3p)	0.001221874	0.656358945 Hartree
11	C1 Ryd(3d)	0.000822151	2.127874495 Hartree
12	C1 Ryd(3d)	0.000350563	1.915516426 Hartree
13	C1 Ryd(3d)	0.000634208	1.984026492 Hartree
14	C1 Ryd(3d)	0.000992094	2.045401754 Hartree
15	C1 Ryd(3d)	0.001435979	2.175141881 Hartree
16	C2 Cor(1s)	1.999994113	-10.230617710 Hartree
17	C2 Val(2s)	0.956575738	-0.146846383 Hartree
18	C2 Ryd(3s)	0.001392840	1.353874998 Hartree
19	C2 Ryd(4s)	0.000081586	4.390964704 Hartree
20	C2 Val(2p)	1.014561363	-0.038396958 Hartree
21	C2 Ryd(3p)	0.002351943	0.744771893 Hartree
22	C2 Val(2p)	0.768493914	-0.021802406 Hartree
23	C2 Ryd(3p)	0.006820233	0.731660297 Hartree
24	C2 Val(2p)	1.139591314	-0.075750205 Hartree
25	C2 Ryd(3p)	0.002225819	0.832704420 Hartree
26	C2 Ryd(3d)	0.001743649	2.232710646 Hartree
27	C2 Ryd(3d)	0.000484291	2.018717897 Hartree
28	C2 Ryd(3d)	0.000962192	2.053622899 Hartree
29	C2 Ryd(3d)	0.001406917	2.203450439 Hartree
30	C2 Ryd(3d)	0.002053240	2.235057830 Hartree
31	C3 Cor(1s)	1.999994547	-10.178277267 Hartree
32	C3 Val(2s)	1.047527421	-0.159218822 Hartree
33	C3 Ryd(3s)	0.000927902	1.406905199 Hartree
34	C3 Ryd(4s)	0.000043024	4.310512612 Hartree
35	C3 Val(2p)	1.049117594	-0.043966952 Hartree
36	C3 Ryd(3p)	0.002065475	0.742693263 Hartree
37	C3 Val(2p)	1.173408857	-0.066030553 Hartree
38	C3 Ryd(3p)	0.002169297	0.739348219 Hartree
39	C3 Val(2p)	1.205373414	-0.074665474 Hartree
40	C3 Ryd(3p)	0.002411005	0.803649865 Hartree
41	C3 Ryd(3d)	0.000612435	2.167266731 Hartree
42	C3 Ryd(3d)	0.000364520	1.995730508 Hartree
43	C3 Ryd(3d)	0.000522086	1.980690762 Hartree
44	C3 Ryd(3d)	0.001139635	2.143854022 Hartree
45	C3 Ryd(3d)	0.001531769	2.211577930 Hartree
46	C4 Cor(1s)	1.999994309	-10.175025990 Hartree
47	C4 Val(2s)	1.040386136	-0.151988672 Hartree
48	C4 Ryd(3s)	0.000823622	1.389168441 Hartree
49	C4 Ryd(4s)	0.000040657	4.334960884 Hartree
50	C4 Val(2p)	1.024181969	-0.030261659 Hartree
51	C4 Ryd(3p)	0.002252330	0.711553723 Hartree
52	C4 Val(2p)	1.178363285	-0.056706583 Hartree
53	C4 Ryd(3p)	0.001725954	0.696816314 Hartree
54	C4 Val(2p)	1.205734961	-0.063942501 Hartree
55	C4 Ryd(3p)	0.002437844	0.763653652 Hartree
56	C4 Ryd(3d)	0.000652275	2.158181052 Hartree
57	C4 Ryd(3d)	0.000372377	2.009869773 Hartree
58	C4 Ryd(3d)	0.000455254	1.960159591 Hartree
59	C4 Ryd(3d)	0.001002259	2.144933570 Hartree
60	C4 Ryd(3d)	0.001536616	2.220056185 Hartree
61	C5 Cor(1s)	1.999994551	-10.171173990 Hartree
62	C5 Val(2s)	1.107782152	-0.178126170 Hartree
63	C5 Ryd(3s)	0.000274696	1.283399375 Hartree
64	C5 Ryd(4s)	0.000027755	4.250338402 Hartree
65	C5 Val(2p)	1.123829841	-0.051741374 Hartree
66	C5 Ryd(3p)	0.001219648	0.618841000 Hartree
67	C5 Val(2p)	1.219188955	-0.068759334 Hartree
68	C5 Ryd(3p)	0.001314721	0.660734714 Hartree
69	C5 Val(2p)	1.219392830	-0.069326526 Hartree
70	C5 Ryd(3p)	0.001080589	0.649633781 Hartree
71	C5 Ryd(3d)	0.000914126	2.093373686 Hartree
72	C5 Ryd(3d)	0.000390419	1.954232471 Hartree
73	C5 Ryd(3d)	0.000457905	1.920596196 Hartree
74	C5 Ryd(3d)	0.000893515	2.079122687 Hartree
75	C5 Ryd(3d)	0.001497118	2.195186387 Hartree
76	H6 Val(1s)	0.765138982	0.109140302 Hartree
77	H6 Ryd(2s)	0.000775528	0.660099311 Hartree
78	H7 Val(1s)	0.774561938	0.102328480 Hartree
79	H7 Ryd(2s)	0.001085638	0.672743507 Hartree
80	H8 Val(1s)	0.774755666	0.101673960 Hartree
81	H8 Ryd(2s)	0.001063665	0.673137992 Hartree
82	H9 Val(1s)	0.756288238	0.122549417 Hartree
83	H9 Ryd(2s)	0.002328055	0.694095465 Hartree
84	H10 Val(1s)	0.770252755	0.106901309 Hartree
85	H10 Ryd(2s)	0.001587342	0.683530815 Hartree
86	H11 Val(1s)	0.764994986	0.097832680 Hartree
87	H11 Ryd(2s)	0.001642148	0.682515102 Hartree
88	H12 Val(1s)	0.779884480	0.086001725 Hartree
89	H12 Ryd(2s)	0.002255686	0.690940504 Hartree
90	O13 Cor(1s)	1.999997760	-19.137233718 Hartree
91	O13 Val(2s)	1.690482478	-0.712051533 Hartree
92	O13 Ryd(3s)	0.001035342	1.631618530 Hartree
93	O13 Ryd(4s)	0.000029845	3.647896553 Hartree
94	O13 Val(2p)	1.945068927	-0.276629472 Hartree
95	O13 Ryd(3p)	0.001921976	1.059280665 Hartree
96	O13 Val(2p)	1.596279564	-0.270643624 Hartree
97	O13 Ryd(3p)	0.001361937	1.076646847 Hartree
98	O13 Val(2p)	1.511160723	-0.260226772 Hartree
99	O13 Ryd(3p)	0.001530448	1.244467132 Hartree
100	O13 Ryd(3d)	0.001533740	2.014176617 Hartree
101	O13 Ryd(3d)	0.000683396	1.827474337 Hartree
102	O13 Ryd(3d)	0.001678144	2.077909912 Hartree
103	O13 Ryd(3d)	0.001983598	2.181947660 Hartree
104	O13 Ryd(3d)	0.002642604	2.352935828 Hartree
105	H14 Val(1s)	0.535921420	0.142672475 Hartree
106	H14 Ryd(2s)	0.002132197	0.694358488 Hartree
107	H15 Val(1s)	0.771495657	0.108060208 Hartree
108	H15 Ryd(2s)	0.002017224	0.650624763 Hartree
109	H16 Val(1s)	0.755789794	0.109606271 Hartree
110	H16 Ryd(2s)	0.001322799	0.660158134 Hartree
111	H17 Val(1s)	0.778874123	0.085079592 Hartree
112	H17 Ryd(2s)	0.001483793	0.674581583 Hartree
113	H18 Val(1s)	0.764339536	0.096047723 Hartree
114	H18 Ryd(2s)	0.000991224	0.666785306 Hartree

Display Range		- / 114
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994603	-10.175265640 Hartree
2	CR(1)C2 s(100.00%)	1.999994113	-10.230617710 Hartree
3	CR(1)C3 s(100.00%)	1.999994547	-10.178277267 Hartree
4	CR(1)C4 s(100.00%)	1.999994309	-10.175025990 Hartree
5	CR(1)C5 s(100.00%)	1.999994551	-10.171173990 Hartree
6	CR(1)O13 s(100.00%)	1.999997760	-19.137233718 Hartree
7	LP(1)O13 s(49.73%)p1.01(50.20%)d0.00(0.07%)	1.980904188	-0.502606464 Hartree
8	LP(2)O13 s(0.04%)p99.99(99.86%)d2.93(0.10%)	1.956851937	-0.279036203 Hartree
9	BD(1)C1(C2) 1s(28.72%)p2.48(71.23%)d0.00(0.06%)	1.015569460	-0.064764163 Hartree
10	BD(1)C2(C1) 2s(28.39%)p2.52(71.55%)d0.00(0.06%)	0.998140666	-0.065070147 Hartree
11	BD(1)C1(H16) 1s(24.11%)p3.14(75.81%)d0.00(0.08%)	1.239261369	-0.108069632 Hartree
12	BD(1)H16(C1) 16s(100.00%)	0.755789017	0.110201550 Hartree
13	BD(1)C1(H17) 1s(23.25%)p3.30(76.66%)d0.00(0.09%)	1.219773261	-0.111461400 Hartree
14	BD(1)H17(C1) 17s(100.00%)	0.778871486	0.086142566 Hartree
15	BD(1)C1(H18) 1s(23.89%)p3.18(76.02%)d0.00(0.09%)	1.228814151	-0.110026721 Hartree
16	BD(1)H18(C1) 18s(100.00%)	0.764338813	0.096615548 Hartree
17	BD(1)C2(C3) 2s(28.72%)p2.48(71.22%)d0.00(0.06%)	0.993742245	-0.059762222 Hartree
18	BD(1)C3(C2) 3s(27.48%)p2.64(72.47%)d0.00(0.05%)	1.022547833	-0.061943088 Hartree
19	BD(1)C2(O13) 2s(19.27%)p4.18(80.54%)d0.01(0.19%)	0.669659774	-0.026837094 Hartree
20	BD(1)O13(C2) 13s(30.73%)p2.25(69.14%)d0.00(0.14%)	1.352133308	-0.373642669 Hartree
21	BD(1)C2(H15) 2s(23.64%)p3.23(76.26%)d0.00(0.10%)	1.223806731	-0.109293877 Hartree
22	BD(1)H15(C2) 15s(100.00%)	0.771476620	0.110962812 Hartree
23	BD(1)C3(C4) 3s(28.09%)p2.56(71.86%)d0.00(0.05%)	1.011689176	-0.053446090 Hartree
24	BD(1)C4(C3) 4s(27.18%)p2.68(72.77%)d0.00(0.05%)	0.986780040	-0.044132064 Hartree
25	BD(1)C3(H11) 3s(22.54%)p3.43(77.37%)d0.00(0.09%)	1.227456937	-0.105587373 Hartree
26	BD(1)H11(C3) 11s(100.00%)	0.764989742	0.099355011 Hartree
27	BD(1)C3(H12) 3s(21.92%)p3.56(77.99%)d0.00(0.09%)	1.217590451	-0.107201849 Hartree
28	BD(1)H12(C3) 12s(100.00%)	0.779873281	0.088178707 Hartree
29	BD(1)C4(C5) 4s(27.35%)p2.66(72.61%)d0.00(0.05%)	1.001291017	-0.049391326 Hartree
30	BD(1)C5(C4) 5s(28.89%)p2.46(71.06%)d0.00(0.05%)	0.994778101	-0.049075728 Hartree
31	BD(1)C4(H9) 4s(23.04%)p3.34(76.88%)d0.00(0.09%)	1.240060626	-0.095411891 Hartree
32	BD(1)H9(C4) 9s(100.00%)	0.756277216	0.124806813 Hartree
33	BD(1)C4(H10) 4s(22.47%)p3.45(77.44%)d0.00(0.09%)	1.224809911	-0.096400652 Hartree
34	BD(1)H10(C4) 10s(100.00%)	0.770247688	0.108401591 Hartree
35	BD(1)C5(H6) 5s(23.91%)p3.18(76.00%)d0.00(0.09%)	1.230378610	-0.099918787 Hartree
36	BD(1)H6(C5) 6s(100.00%)	0.765138869	0.109364976 Hartree
37	BD(1)C5(H7) 5s(23.61%)p3.23(76.30%)d0.00(0.09%)	1.225106009	-0.101027081 Hartree
38	BD(1)H7(C5) 7s(100.00%)	0.774560547	0.103110035 Hartree
39	BD(1)C5(H8) 5s(23.57%)p3.24(76.34%)d0.00(0.09%)	1.224503561	-0.101153819 Hartree
40	BD(1)H8(C5) 8s(100.00%)	0.774754371	0.102427651 Hartree
41	BD(1)O13(H14) 13s(19.49%)p4.12(80.31%)d0.01(0.21%)	1.464445322	-0.364698193 Hartree
42	BD(1)H14(O13) 14s(100.00%)	0.535904710	0.146409777 Hartree
43	RY(1)C1 s(2.48%)p35.92(88.95%)d3.46(8.58%)	0.001924275	0.888287974 Hartree
44	RY(2)C1 s(0.07%)p99.99(93.02%)d94.69(6.90%)	0.001530781	0.780475364 Hartree
45	RY(3)C1 s(53.95%)p0.19(10.25%)d0.66(35.80%)	0.000340473	1.582509897 Hartree
46	RY(4)C1 s(17.84%)p0.40(7.14%)d4.21(75.02%)	0.000149355	1.885898666 Hartree
47	RY(5)C1 s(18.85%)p4.17(78.60%)d0.14(2.55%)	0.000068864	1.041909161 Hartree
48	RY(6)C1 s(3.42%)p1.93(6.60%)d26.34(89.99%)	0.000017114	1.785472685 Hartree
49	RY(7)C1 s(5.98%)p1.24(7.43%)d14.48(86.59%)	0.000008664	1.872874610 Hartree
50	RY(8)C1 s(0.74%)p2.29(1.69%)d99.99(97.58%)	0.000004530	1.971769296 Hartree
51	RY(9)C1 s(7.35%)p0.13(0.92%)d12.48(91.72%)	0.000002083	2.133066266 Hartree
52	RY(10)C1 s(89.35%)p0.06(5.69%)d0.06(4.95%)	0.000000858	3.746157504 Hartree
53	RY(1)C2 s(6.39%)p14.25(91.02%)d0.40(2.59%)	0.005988307	0.792255715 Hartree
54	RY(2)C2 s(1.78%)p41.16(73.33%)d13.97(24.89%)	0.002659056	1.125900440 Hartree
55	RY(3)C2 s(3.31%)p17.21(57.06%)d11.95(39.63%)	0.002147157	1.473873818 Hartree
56	RY(4)C2 s(0.28%)p92.00(25.43%)d99.99(74.29%)	0.001096890	1.865921287 Hartree
57	RY(5)C2 s(0.31%)p59.72(18.52%)d99.99(81.17%)	0.000713843	1.778398013 Hartree
58	RY(6)C2 s(1.51%)p1.03(1.56%)d64.02(96.92%)	0.000486481	2.219737812 Hartree
59	RY(7)C2 s(1.72%)p1.15(1.97%)d56.10(96.32%)	0.000167682	2.032073119 Hartree
60	RY(8)C2 s(78.32%)p0.03(2.03%)d0.25(19.65%)	0.000107406	2.781341891 Hartree
61	RY(9)C2 s(83.09%)p0.14(11.28%)d0.07(5.63%)	0.000024953	2.341008974 Hartree
62	RY(10)C2 s(23.26%)p0.78(18.22%)d2.52(58.52%)	0.000003849	2.365192341 Hartree
63	RY(1)C3 s(0.08%)p99.99(93.10%)d88.96(6.82%)	0.003257293	1.027594742 Hartree
64	RY(2)C3 s(0.45%)p99.99(93.38%)d13.79(6.17%)	0.002174142	0.879583444 Hartree
65	RY(3)C3 s(25.32%)p2.39(60.51%)d0.56(14.16%)	0.001812490	1.092276344 Hartree
66	RY(4)C3 s(38.09%)p0.02(0.94%)d1.60(60.97%)	0.000291713	2.059888490 Hartree
67	RY(5)C3 s(3.26%)p1.95(6.35%)d27.70(90.39%)	0.000186447	1.855872713 Hartree
68	RY(6)C3 s(14.23%)p0.36(5.14%)d5.67(80.63%)	0.000136562	2.043737480 Hartree
69	RY(7)C3 s(27.63%)p1.10(30.53%)d1.51(41.85%)	0.000046728	1.471465163 Hartree
70	RY(8)C3 s(13.25%)p0.44(5.88%)d6.10(80.87%)	0.000013820	2.384097670 Hartree
71	RY(9)C3 s(52.92%)p0.02(1.04%)d0.87(46.04%)	0.000008618	3.103352406 Hartree
72	RY(10)C3 s(24.74%)p0.14(3.43%)d2.90(71.83%)	0.000002224	2.568657258 Hartree
73	RY(1)C4 s(0.53%)p99.99(88.87%)d19.93(10.60%)	0.003058141	1.043460338 Hartree
74	RY(2)C4 s(6.20%)p14.24(88.30%)d0.89(5.50%)	0.002601414	0.896273403 Hartree
75	RY(3)C4 s(8.44%)p8.07(68.07%)d2.78(23.50%)	0.000907295	1.061535744 Hartree
76	RY(4)C4 s(0.03%)p4.96(0.16%)d99.99(99.81%)	0.000191942	1.883748186 Hartree
77	RY(5)C4 s(35.75%)p0.15(5.33%)d1.65(58.92%)	0.000137616	2.384090817 Hartree
78	RY(6)C4 s(2.40%)p4.33(10.36%)d36.42(87.24%)	0.000079881	2.055701534 Hartree
79	RY(7)C4 s(61.18%)p0.38(23.51%)d0.25(15.31%)	0.000037966	1.275948615 Hartree
80	RY(8)C4 s(61.49%)p0.08(5.09%)d0.54(33.43%)	0.000007343	3.321444652 Hartree
81	RY(9)C4 s(15.93%)p0.64(10.26%)d4.63(73.81%)	0.000002061	2.311951641 Hartree
82	RY(10)C4 s(8.03%)p0.04(0.36%)d11.41(91.61%)	0.000000288	2.137634771 Hartree
83	RY(1)C5 s(1.70%)p50.72(86.04%)d7.23(12.26%)	0.001964922	0.935123022 Hartree
84	RY(2)C5 s(0.00%)p1.00(79.41%)d0.26(20.59%)	0.001279970	0.994367061 Hartree
85	RY(3)C5 s(80.08%)p0.04(3.54%)d0.20(16.38%)	0.000147009	1.751601020 Hartree
86	RY(4)C5 s(8.51%)p10.62(90.39%)d0.13(1.10%)	0.000087735	0.686092572 Hartree
87	RY(5)C5 s(1.61%)p6.10(9.84%)d54.83(88.54%)	0.000010445	1.764390629 Hartree
88	RY(6)C5 s(14.01%)p0.70(9.81%)d5.44(76.18%)	0.000004900	1.746540986 Hartree
89	RY(7)C5 s(9.27%)p0.29(2.65%)d9.50(88.07%)	0.000000498	2.213063678 Hartree
90	RY(8)C5 s(15.43%)p0.35(5.37%)d5.13(79.19%)	0.000000872	2.300513316 Hartree
91	RY(9)C5 s(33.54%)p0.25(8.51%)d1.73(57.96%)	0.000001506	2.678279855 Hartree
92	RY(10)C5 s(35.86%)p0.13(4.73%)d1.66(59.41%)	0.000000134	2.618708573 Hartree
93	RY(1)H6 s(100.00%)	0.000775641	0.659874637 Hartree
94	RY(1)H7 s(100.00%)	0.001087028	0.671961951 Hartree
95	RY(1)H8 s(100.00%)	0.001064960	0.672384301 Hartree
96	RY(1)H9 s(100.00%)	0.002339078	0.691838068 Hartree
97	RY(1)H10 s(100.00%)	0.001592408	0.682030533 Hartree
98	RY(1)H11 s(100.00%)	0.001647392	0.680992771 Hartree
99	RY(1)H12 s(100.00%)	0.002266885	0.688763522 Hartree
100	RY(1)O13 s(0.04%)p99.99(93.96%)d99.99(6.01%)	0.001636597	1.059974961 Hartree
101	RY(2)O13 s(16.93%)p4.05(68.62%)d0.85(14.45%)	0.001061988	1.271084110 Hartree
102	RY(3)O13 s(71.44%)p0.39(27.91%)d0.01(0.65%)	0.000324114	1.658074090 Hartree
103	RY(4)O13 s(29.92%)p0.30(9.02%)d2.04(61.06%)	0.000011277	2.482706895 Hartree
104	RY(5)O13 s(0.72%)p4.82(3.46%)d99.99(95.83%)	0.000008653	2.025529645 Hartree
105	RY(6)O13 s(6.43%)p12.07(77.56%)d2.49(16.02%)	0.000007040	1.182718343 Hartree
106	RY(7)O13 s(2.90%)p2.99(8.65%)d30.54(88.45%)	0.000006269	1.919023747 Hartree
107	RY(8)O13 s(2.62%)p1.44(3.77%)d35.73(93.62%)	0.000001068	2.029517769 Hartree
108	RY(9)O13 s(67.30%)p0.04(2.39%)d0.45(30.31%)	0.000000666	3.100462917 Hartree
109	RY(10)O13 s(1.73%)p2.98(5.18%)d53.65(93.09%)	0.000000294	2.385693732 Hartree
110	RY(1)H14 s(100.00%)	0.002148907	0.690621185 Hartree
111	RY(1)H15 s(100.00%)	0.002036262	0.647722158 Hartree
112	RY(1)H16 s(100.00%)	0.001323575	0.659562854 Hartree
113	RY(1)H17 s(100.00%)	0.001486429	0.673518610 Hartree
114	RY(1)H18 s(100.00%)	0.000991947	0.666217482 Hartree

Display Range		- / 114
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	542	1.999994603	-10.175265640 Hartree
2	CR(1)C2	543	1.999994113	-10.230617710 Hartree
3	CR(1)C3	544	1.999994547	-10.178277267 Hartree
4	CR(1)C4	545	1.999994309	-10.175025990 Hartree
5	CR(1)C5	546	1.999994551	-10.171173990 Hartree
6	CR(1)O13	547	1.999997760	-19.137233718 Hartree
7	LP(1)O13	548	1.980904188	-0.502606464 Hartree
8	LP(2)O13	549	1.956851937	-0.279036203 Hartree
9	BD(1)C1-C2	550, 551	1.990228707	-0.521186265 Hartree
10	BD(1)C1-H16	552, 553	1.989486496	-0.461122503 Hartree
11	BD(1)C1-H17	554, 555	1.989699957	-0.465249138 Hartree
12	BD(1)C1-H18	556, 557	1.985965628	-0.465233574 Hartree
13	BD(1)C2-C3	558, 559	1.984695111	-0.515147763 Hartree
14	BD(1)C2-O13	560, 561	1.993087816	-0.704259715 Hartree
15	BD(1)C2-H15	562, 563	1.970325745	-0.463882903 Hartree
16	BD(1)C3-C4	564, 565	1.984895443	-0.500389661 Hartree
17	BD(1)C3-H11	566, 567	1.978157365	-0.455289908 Hartree
18	BD(1)C3-H12	568, 569	1.980383303	-0.455308913 Hartree
19	BD(1)C4-C5	570, 571	1.990348610	-0.501575250 Hartree
20	BD(1)C4-H9	572, 573	1.980939563	-0.444358233 Hartree
21	BD(1)C4-H10	574, 575	1.980923861	-0.446515493 Hartree
22	BD(1)C5-H6	576, 577	1.990490589	-0.455250393 Hartree
23	BD(1)C5-H7	578, 579	1.991499421	-0.455369142 Hartree
24	BD(1)C5-H8	580, 581	1.991210997	-0.455492242 Hartree
25	BD(1)O13-H14	582, 583	1.990129862	-0.649611362 Hartree
26	BD*(1)C1-C2		0.023481418	0.391351955 Hartree
27	BD*(1)C1-H16		0.005563890	0.463254422 Hartree
28	BD*(1)C1-H17		0.008944791	0.439930303 Hartree
29	BD*(1)C1-H18		0.007187336	0.451822400 Hartree
30	BD*(1)C2-C3		0.031594967	0.393442453 Hartree
31	BD*(1)C2-O13		0.028705266	0.303779952 Hartree
32	BD*(1)C2-H15		0.024957606	0.465551839 Hartree
33	BD*(1)C3-C4		0.013573773	0.402811507 Hartree
34	BD*(1)C3-H11		0.014289314	0.449057546 Hartree
35	BD*(1)C3-H12		0.017080430	0.436285770 Hartree
36	BD*(1)C4-C5		0.005720508	0.403108196 Hartree
37	BD*(1)C4-H9		0.015398279	0.473753155 Hartree
38	BD*(1)C4-H10		0.014133737	0.458516431 Hartree
39	BD*(1)C5-H6		0.005026890	0.464696582 Hartree
40	BD*(1)C5-H7		0.008167136	0.457452096 Hartree
41	BD*(1)C5-H8		0.008046935	0.456766075 Hartree
42	BD*(1)O13-H14		0.010220171	0.431322947 Hartree
43	RY(1)C1	584	0.001924275	0.888287974 Hartree
44	RY(2)C1	585	0.001530781	0.780475364 Hartree
45	RY(3)C1	586	0.000340473	1.582509897 Hartree
46	RY(4)C1	587	0.000149355	1.885898666 Hartree
47	RY(5)C1	588	0.000068864	1.041909161 Hartree
48	RY(6)C1	589	0.000017114	1.785472685 Hartree
49	RY(7)C1	590	0.000008664	1.872874610 Hartree
50	RY(8)C1	591	0.000004530	1.971769296 Hartree
51	RY(9)C1	592	0.000002083	2.133066266 Hartree
52	RY(10)C1	593	0.000000858	3.746157504 Hartree
53	RY(1)C2	594	0.005988307	0.792255715 Hartree
54	RY(2)C2	595	0.002659056	1.125900440 Hartree
55	RY(3)C2	596	0.002147157	1.473873818 Hartree
56	RY(4)C2	597	0.001096890	1.865921287 Hartree
57	RY(5)C2	598	0.000713843	1.778398013 Hartree
58	RY(6)C2	599	0.000486481	2.219737812 Hartree
59	RY(7)C2	600	0.000167682	2.032073119 Hartree
60	RY(8)C2	601	0.000107406	2.781341891 Hartree
61	RY(9)C2	602	0.000024953	2.341008974 Hartree
62	RY(10)C2	603	0.000003849	2.365192341 Hartree
63	RY(1)C3	604	0.003257293	1.027594742 Hartree
64	RY(2)C3	605	0.002174142	0.879583444 Hartree
65	RY(3)C3	606	0.001812490	1.092276344 Hartree
66	RY(4)C3	607	0.000291713	2.059888490 Hartree
67	RY(5)C3	608	0.000186447	1.855872713 Hartree
68	RY(6)C3	609	0.000136562	2.043737480 Hartree
69	RY(7)C3	610	0.000046728	1.471465163 Hartree
70	RY(8)C3	611	0.000013820	2.384097670 Hartree
71	RY(9)C3	612	0.000008618	3.103352406 Hartree
72	RY(10)C3	613	0.000002224	2.568657258 Hartree
73	RY(1)C4	614	0.003058141	1.043460338 Hartree
74	RY(2)C4	615	0.002601414	0.896273403 Hartree
75	RY(3)C4	616	0.000907295	1.061535744 Hartree
76	RY(4)C4	617	0.000191942	1.883748186 Hartree
77	RY(5)C4	618	0.000137616	2.384090817 Hartree
78	RY(6)C4	619	0.000079881	2.055701534 Hartree
79	RY(7)C4	620	0.000037966	1.275948615 Hartree
80	RY(8)C4	621	0.000007343	3.321444652 Hartree
81	RY(9)C4	622	0.000002061	2.311951641 Hartree
82	RY(10)C4	623	0.000000288	2.137634771 Hartree
83	RY(1)C5	624	0.001964922	0.935123022 Hartree
84	RY(2)C5	625	0.001279970	0.994367061 Hartree
85	RY(3)C5	626	0.000147009	1.751601020 Hartree
86	RY(4)C5	627	0.000087735	0.686092572 Hartree
87	RY(5)C5	628	0.000010445	1.764390629 Hartree
88	RY(6)C5	629	0.000004900	1.746540986 Hartree
89	RY(7)C5	630	0.000000498	2.213063678 Hartree
90	RY(8)C5	631	0.000000872	2.300513316 Hartree
91	RY(9)C5	632	0.000001506	2.678279855 Hartree
92	RY(10)C5	633	0.000000134	2.618708573 Hartree
93	RY(1)H6	634	0.000775641	0.659874637 Hartree
94	RY(1)H7	635	0.001087028	0.671961951 Hartree
95	RY(1)H8	636	0.001064960	0.672384301 Hartree
96	RY(1)H9	637	0.002339078	0.691838068 Hartree
97	RY(1)H10	638	0.001592408	0.682030533 Hartree
98	RY(1)H11	639	0.001647392	0.680992771 Hartree
99	RY(1)H12	640	0.002266885	0.688763522 Hartree
100	RY(1)O13	641	0.001636597	1.059974961 Hartree
101	RY(2)O13	642	0.001061988	1.271084110 Hartree
102	RY(3)O13	643	0.000324114	1.658074090 Hartree
103	RY(4)O13	644	0.000011277	2.482706895 Hartree
104	RY(5)O13	645	0.000008653	2.025529645 Hartree
105	RY(6)O13	646	0.000007040	1.182718343 Hartree
106	RY(7)O13	647	0.000006269	1.919023747 Hartree
107	RY(8)O13	648	0.000001068	2.029517769 Hartree
108	RY(9)O13	649	0.000000666	3.100462917 Hartree
109	RY(10)O13	650	0.000000294	2.385693732 Hartree
110	RY(1)H14	651	0.002148907	0.690621185 Hartree
111	RY(1)H15	652	0.002036262	0.647722158 Hartree
112	RY(1)H16	653	0.001323575	0.659562854 Hartree
113	RY(1)H17	654	0.001486429	0.673518610 Hartree
114	RY(1)H18	655	0.000991947	0.666217482 Hartree

THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885