WebMO Job Summary

623032: C4H8 cis 2-butene C2v, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C4H8
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -157.224774136 Hartree
Dipole Moment 0.1786 Debye
Server batch (636307)
CPU time 28.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 16.3154857 0.54422602252
b 5.0388344 0.16807742375
c 4.0422653 0.13483545673

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 A1 2 - -10.17843 Ha
2 B2 2 - -10.17761 Ha
3 A1 2 - -10.17701 Ha
4 B2 2 - -10.177 Ha
5 A1 2 - -0.78839 Ha
6 B2 2 - -0.71736 Ha
7 A1 2 - -0.64951 Ha
8 B2 2 - -0.52078 Ha
9 A1 2 - -0.47158 Ha
10 B1 2 - -0.41158 Ha
11 A1 2 - -0.40731 Ha
12 A2 2 - -0.39678 Ha
13 B2 2 - -0.38058 Ha
14 A1 2 - -0.35762 Ha
15 B2 2 - -0.32706 Ha
16 B1 2 - -0.23459 Ha
17 A2 0 - 0.03686 Ha
18 A1 0 - 0.10285 Ha
19 A1 0 - 0.12004 Ha
20 B2 0 - 0.14308 Ha
21 B1 0 - 0.16857 Ha
22 A1 0 - 0.17602 Ha
23 A2 0 - 0.18992 Ha
24 B2 0 - 0.19043 Ha
25 B2 0 - 0.22341 Ha
26 A1 0 - 0.22592 Ha
27 B2 0 - 0.31677 Ha
28 B2 0 - 0.46218 Ha
29 A1 0 - 0.49389 Ha
30 A1 0 - 0.51372 Ha
31 B1 0 - 0.5218 Ha
32 B2 0 - 0.59972 Ha
33 A1 0 - 0.62134 Ha
34 B1 0 - 0.62874 Ha
35 A2 0 - 0.65363 Ha
36 B2 0 - 0.68094 Ha
37 A2 0 - 0.68871 Ha
38 A1 0 - 0.74726 Ha
39 A1 0 - 0.78593 Ha
40 B2 0 - 0.80663 Ha
41 B1 0 - 0.86341 Ha
42 B2 0 - 0.89546 Ha
43 A2 0 - 0.8963 Ha
44 A1 0 - 0.90137 Ha
45 B2 0 - 0.92473 Ha
46 A1 0 - 0.93095 Ha
47 A1 0 - 0.96046 Ha
48 B2 0 - 1.00097 Ha
49 B2 0 - 1.13955 Ha
50 B2 0 - 1.23448 Ha
51 A1 0 - 1.26708 Ha
52 B1 0 - 1.36848 Ha
53 B2 0 - 1.49254 Ha
54 B1 0 - 1.53874 Ha
55 A2 0 - 1.56707 Ha
56 A1 0 - 1.75229 Ha
57 B2 0 - 1.79437 Ha
58 A1 0 - 1.86176 Ha
59 A1 0 - 1.9588 Ha
60 B1 0 - 2.01066 Ha
61 A2 0 - 2.04906 Ha
62 B2 0 - 2.06169 Ha
63 A1 0 - 2.1013 Ha
64 B2 0 - 2.27538 Ha
65 B1 0 - 2.2866 Ha
66 A2 0 - 2.32387 Ha
67 A1 0 - 2.41219 Ha
68 A1 0 - 2.49842 Ha
69 A2 0 - 2.50994 Ha
70 B2 0 - 2.52082 Ha
71 B2 0 - 2.81396 Ha
72 B2 0 - 2.99456 Ha
73 A1 0 - 4.09582 Ha
74 B2 0 - 4.21173 Ha
75 A1 0 - 4.30053 Ha
76 B2 0 - 4.49045 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.70218  
2 C -0.22416  
3 C -0.22416  
4 C -0.70218  
5 H 0.23834  
6 H 0.23834  
7 H 0.22897  
8 H 0.22069  
9 H 0.22069  
10 H 0.23834  
11 H 0.22897  
12 H 0.23834  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) 1.999409248 - -10.046604041 Hartree
2 C1 Val(2S) 1.102683198 - -0.248737292 Hartree
3 C1 Ryd(3S) 0.000284985 - 1.297374795 Hartree
4 C1 Ryd(4S) 0.000007420 - 4.194742632 Hartree
5 C1 Val(2p) 1.239116202 - -0.078893154 Hartree
6 C1 Ryd(3p) 0.000170871 - 0.631512748 Hartree
7 C1 Val(2p) 1.193535866 - -0.074629087 Hartree
8 C1 Ryd(3p) 0.001788966 - 0.616995198 Hartree
9 C1 Val(2p) 1.160483338 - -0.068546487 Hartree
10 C1 Ryd(3p) 0.001393805 - 0.592884442 Hartree
11 C1 Ryd(3d) 0.001231300 - 2.201293154 Hartree
12 C1 Ryd(3d) 0.000164593 - 1.766513692 Hartree
13 C1 Ryd(3d) 0.000790321 - 2.244323759 Hartree
14 C1 Ryd(3d) 0.000218598 - 1.919013562 Hartree
15 C1 Ryd(3d) 0.000899737 - 2.183701400 Hartree
16 C2 Cor(1S) 1.999047403 - -10.034506559 Hartree
17 C2 Val(2S) 0.967765539 - -0.166147409 Hartree
18 C2 Ryd(3S) 0.000938173 - 1.099230901 Hartree
19 C2 Ryd(4S) 0.000032720 - 4.082210543 Hartree
20 C2 Val(2p) 1.011435522 - -0.086508435 Hartree
21 C2 Ryd(3p) 0.001927723 - 0.627802958 Hartree
22 C2 Val(2p) 1.103059375 - -0.021101110 Hartree
23 C2 Ryd(3p) 0.003399039 - 0.681796904 Hartree
24 C2 Val(2p) 1.129427163 - -0.030983501 Hartree
25 C2 Ryd(3p) 0.004196592 - 1.005562390 Hartree
26 C2 Ryd(3d) 0.000851923 - 1.959582516 Hartree
27 C2 Ryd(3d) 0.000098598 - 1.817845968 Hartree
28 C2 Ryd(3d) 0.000850446 - 2.371568116 Hartree
29 C2 Ryd(3d) 0.000384628 - 2.375106638 Hartree
30 C2 Ryd(3d) 0.000747878 - 2.214838466 Hartree
31 C3 Cor(1S) 1.999047403 - -10.034506559 Hartree
32 C3 Val(2S) 0.967765539 - -0.166147409 Hartree
33 C3 Ryd(3S) 0.000938173 - 1.099230901 Hartree
34 C3 Ryd(4S) 0.000032720 - 4.082210543 Hartree
35 C3 Val(2p) 1.011435522 - -0.086508435 Hartree
36 C3 Ryd(3p) 0.001927723 - 0.627802958 Hartree
37 C3 Val(2p) 1.103059375 - -0.021101110 Hartree
38 C3 Ryd(3p) 0.003399039 - 0.681796904 Hartree
39 C3 Val(2p) 1.129427163 - -0.030983501 Hartree
40 C3 Ryd(3p) 0.004196592 - 1.005562390 Hartree
41 C3 Ryd(3d) 0.000851923 - 1.959582516 Hartree
42 C3 Ryd(3d) 0.000098598 - 1.817845968 Hartree
43 C3 Ryd(3d) 0.000850446 - 2.371568116 Hartree
44 C3 Ryd(3d) 0.000384628 - 2.375106638 Hartree
45 C3 Ryd(3d) 0.000747878 - 2.214838466 Hartree
46 C4 Cor(1S) 1.999409248 - -10.046604041 Hartree
47 C4 Val(2S) 1.102683198 - -0.248737292 Hartree
48 C4 Ryd(3S) 0.000284985 - 1.297374795 Hartree
49 C4 Ryd(4S) 0.000007420 - 4.194742632 Hartree
50 C4 Val(2p) 1.239116202 - -0.078893154 Hartree
51 C4 Ryd(3p) 0.000170871 - 0.631512748 Hartree
52 C4 Val(2p) 1.193535866 - -0.074629087 Hartree
53 C4 Ryd(3p) 0.001788966 - 0.616995198 Hartree
54 C4 Val(2p) 1.160483338 - -0.068546487 Hartree
55 C4 Ryd(3p) 0.001393805 - 0.592884442 Hartree
56 C4 Ryd(3d) 0.001231300 - 2.201293154 Hartree
57 C4 Ryd(3d) 0.000164593 - 1.766513692 Hartree
58 C4 Ryd(3d) 0.000790321 - 2.244323759 Hartree
59 C4 Ryd(3d) 0.000218598 - 1.919013562 Hartree
60 C4 Ryd(3d) 0.000899737 - 2.183701400 Hartree
61 H5 Val(1S) 0.760627158 - 0.086460516 Hartree
62 H5 Ryd(2S) 0.001030449 - 0.652792023 Hartree
63 H6 Val(1S) 0.760627158 - 0.086460516 Hartree
64 H6 Ryd(2S) 0.001030449 - 0.652792023 Hartree
65 H7 Val(1S) 0.770198465 - 0.092984785 Hartree
66 H7 Ryd(2S) 0.000833107 - 0.705935762 Hartree
67 H8 Val(1S) 0.778093853 - 0.098496154 Hartree
68 H8 Ryd(2S) 0.001218193 - 0.612303330 Hartree
69 H9 Val(1S) 0.778093853 - 0.098496154 Hartree
70 H9 Ryd(2S) 0.001218193 - 0.612303330 Hartree
71 H10 Val(1S) 0.760627158 - 0.086460516 Hartree
72 H10 Ryd(2S) 0.001030449 - 0.652792023 Hartree
73 H11 Val(1S) 0.770198465 - 0.092984785 Hartree
74 H11 Ryd(2S) 0.000833107 - 0.705935762 Hartree
75 H12 Val(1S) 0.760627158 - 0.086460516 Hartree
76 H12 Ryd(2S) 0.001030449 - 0.652792023 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(C2) 1s(28.57%)p2.50(71.39%)d0.00(0.04%) 1.013073489 - -0.085698829 Hartree
2 BD(1)C2(C1) 2s(32.76%)p2.05(67.20%)d0.00(0.04%) 0.989280665 - -0.079110914 Hartree
3 BD(1)C1(H10) 1s(23.48%)p3.26(76.46%)d0.00(0.06%) 1.229258937 - -0.123263409 Hartree
4 BD(1)H10(C1) 10s(100.00%) 0.760625840 - 0.087222946 Hartree
5 BD(1)C1(H11) 1s(24.48%)p3.08(75.46%)d0.00(0.06%) 1.227675073 - -0.121710308 Hartree
6 BD(1)H11(C1) 11s(100.00%) 0.770197892 - 0.093479756 Hartree
7 BD(1)C1(H12) 1s(23.48%)p3.26(76.46%)d0.00(0.06%) 1.229258937 - -0.123263409 Hartree
8 BD(1)H12(C1) 12s(100.00%) 0.760625840 - 0.087222946 Hartree
9 BD(1)C2(C3) 2s(39.45%)p1.53(60.51%)d0.00(0.04%) 1.000808296 - -0.011155766 Hartree
10 BD(1)C3(C2) 3s(39.45%)p1.53(60.51%)d0.00(0.04%) 1.000808296 - -0.011155766 Hartree
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.012544273 - -0.088200506 Hartree
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.012544273 - -0.088200506 Hartree
13 BD(1)C2(H9) 2s(27.80%)p2.60(72.14%)d0.00(0.06%) 1.213555354 - -0.108377757 Hartree
14 BD(1)H9(C2) 9s(100.00%) 0.778091204 - 0.099522900 Hartree
15 BD(1)C3(C4) 3s(32.76%)p2.05(67.20%)d0.00(0.04%) 0.989280665 - -0.079110914 Hartree
16 BD(1)C4(C3) 4s(28.57%)p2.50(71.39%)d0.00(0.04%) 1.013073489 - -0.085698829 Hartree
17 BD(1)C3(H8) 3s(27.80%)p2.60(72.14%)d0.00(0.06%) 1.213555354 - -0.108377757 Hartree
18 BD(1)H8(C3) 8s(100.00%) 0.778091204 - 0.099522900 Hartree
19 BD(1)C4(H5) 4s(23.48%)p3.26(76.46%)d0.00(0.06%) 1.229258937 - -0.123263409 Hartree
20 BD(1)H5(C4) 5s(100.00%) 0.760625840 - 0.087222946 Hartree
21 BD(1)C4(H6) 4s(23.48%)p3.26(76.46%)d0.00(0.06%) 1.229258937 - -0.123263409 Hartree
22 BD(1)H6(C4) 6s(100.00%) 0.760625840 - 0.087222946 Hartree
23 BD(1)C4(H7) 4s(24.48%)p3.08(75.46%)d0.00(0.06%) 1.227675073 - -0.121710308 Hartree
24 BD(1)H7(C4) 7s(100.00%) 0.770197892 - 0.093479756 Hartree
25 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999409276 - -10.046472079 Hartree
26 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999052453 - -10.034929642 Hartree
27 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999052453 - -10.034929642 Hartree
28 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999409276 - -10.046472079 Hartree
29 RY*(1)C1 s(0.46%)p99.99(90.64%)d19.16(8.89%) 0.002332157 - 0.800496898 Hartree
30 RY*(2)C1 s(0.00%)p1.00(26.22%)d2.81(73.78%) 0.000580005 - 1.709853553 Hartree
31 RY*(3)C1 s(12.80%)p6.77(86.71%)d0.04(0.49%) 0.000534075 - 0.649016984 Hartree
32 RY*(4)C1 s(18.07%)p0.21(3.80%)d4.32(78.13%) 0.000031268 - 2.429082824 Hartree
33 RY*(5)C1 s(0.78%)p1.69(1.32%)d99.99(97.90%) 0.000014950 - 2.218018791 Hartree
34 RY*(6)C1 s(0.00%)p1.00(64.69%)d0.55(35.31%) 0.000004605 - 1.095335346 Hartree
35 RY*(7)C1 s(0.00%)p1.00(9.18%)d9.90(90.82%) 0.000001605 - 1.789657312 Hartree
36 RY*(8)C1 s(84.36%)p0.17(13.96%)d0.02(1.68%) 0.000001449 - 1.222277592 Hartree
37 RY*(9)C1 s(0.72%)p3.14(2.28%)d99.99(97.00%) 0.000001649 - 1.882866817 Hartree
38 RY*(10)C1 s(82.78%)p0.02(1.45%)d0.19(15.77%) 0.000000970 - 3.834747236 Hartree
39 RY*(1)C2 s(0.53%)p99.99(91.63%)d14.86(7.84%) 0.004450387 - 1.160156363 Hartree
40 RY*(2)C2 s(4.62%)p20.29(93.72%)d0.36(1.66%) 0.002282281 - 0.713530858 Hartree
41 RY*(3)C2 s(0.00%)p1.00(79.36%)d0.26(20.64%) 0.001741361 - 0.904253713 Hartree
42 RY*(4)C2 s(55.70%)p0.03(1.78%)d0.76(42.51%) 0.000259216 - 1.625049641 Hartree
43 RY*(5)C2 s(39.05%)p0.11(4.37%)d1.45(56.59%) 0.000117911 - 1.761385056 Hartree
44 RY*(6)C2 s(0.00%)p1.00(17.81%)d4.62(82.19%) 0.000028131 - 1.721440452 Hartree
45 RY*(7)C2 s(71.69%)p0.02(1.44%)d0.37(26.88%) 0.000025584 - 3.672646982 Hartree
46 RY*(8)C2 s(15.96%)p0.44(7.07%)d4.82(76.97%) 0.000010064 - 2.423031042 Hartree
47 RY*(9)C2 s(12.45%)p0.01(0.14%)d7.02(87.42%) 0.000006744 - 2.455349515 Hartree
48 RY*(10)C2 s(0.00%)p1.00(2.90%)d33.45(97.10%) -0.000000000 - 1.781229348 Hartree
49 RY*(1)C3 s(0.53%)p99.99(91.63%)d14.86(7.84%) 0.004450387 - 1.160156363 Hartree
50 RY*(2)C3 s(4.62%)p20.29(93.72%)d0.36(1.66%) 0.002282281 - 0.713530858 Hartree
51 RY*(3)C3 s(0.00%)p1.00(79.36%)d0.26(20.64%) 0.001741361 - 0.904253713 Hartree
52 RY*(4)C3 s(55.70%)p0.03(1.78%)d0.76(42.51%) 0.000259216 - 1.625049641 Hartree
53 RY*(5)C3 s(39.05%)p0.11(4.37%)d1.45(56.59%) 0.000117911 - 1.761385056 Hartree
54 RY*(6)C3 s(0.00%)p1.00(17.81%)d4.62(82.19%) 0.000028131 - 1.721440452 Hartree
55 RY*(7)C3 s(71.69%)p0.02(1.44%)d0.37(26.88%) 0.000025584 - 3.672646981 Hartree
56 RY*(8)C3 s(15.96%)p0.44(7.07%)d4.82(76.97%) 0.000010064 - 2.423031043 Hartree
57 RY*(9)C3 s(12.45%)p0.01(0.14%)d7.02(87.42%) 0.000006744 - 2.455349515 Hartree
58 RY*(10)C3 s(0.00%)p1.00(2.90%)d33.45(97.10%) -0.000000000 - 1.781229348 Hartree
59 RY*(1)C4 s(0.46%)p99.99(90.64%)d19.16(8.89%) 0.002332157 - 0.800496898 Hartree
60 RY*(2)C4 s(0.00%)p1.00(26.22%)d2.81(73.78%) 0.000580005 - 1.709853553 Hartree
61 RY*(3)C4 s(12.80%)p6.77(86.71%)d0.04(0.49%) 0.000534075 - 0.649016984 Hartree
62 RY*(4)C4 s(18.07%)p0.21(3.80%)d4.32(78.13%) 0.000031268 - 2.429082824 Hartree
63 RY*(5)C4 s(0.78%)p1.69(1.32%)d99.99(97.90%) 0.000014950 - 2.218018791 Hartree
64 RY*(6)C4 s(0.00%)p1.00(64.69%)d0.55(35.31%) 0.000004605 - 1.095335346 Hartree
65 RY*(7)C4 s(0.00%)p1.00(9.18%)d9.90(90.82%) 0.000001605 - 1.789657312 Hartree
66 RY*(8)C4 s(84.36%)p0.17(13.96%)d0.02(1.68%) 0.000001449 - 1.222277592 Hartree
67 RY*(9)C4 s(0.72%)p3.14(2.28%)d99.99(97.00%) 0.000001649 - 1.882866817 Hartree
68 RY*(10)C4 s(82.78%)p0.02(1.45%)d0.19(15.77%) 0.000000970 - 3.834747236 Hartree
69 RY*(1)H5 s(100.00%) 0.001031767 - 0.652029593 Hartree
70 RY*(1)H6 s(100.00%) 0.001031767 - 0.652029593 Hartree
71 RY*(1)H7 s(100.00%) 0.000833679 - 0.705440791 Hartree
72 RY*(1)H8 s(100.00%) 0.001220843 - 0.611276584 Hartree
73 RY*(1)H9 s(100.00%) 0.001220843 - 0.611276584 Hartree
74 RY*(1)H10 s(100.00%) 0.001031767 - 0.652029593 Hartree
75 RY*(1)H11 s(100.00%) 0.000833679 - 0.705440791 Hartree
76 RY*(1)H12 s(100.00%) 0.001031767 - 0.652029593 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-C2 54, 55 1.988529803 - -0.608039271 Hartree
2 BD(1)C1-H10 56, 57 1.980373720 - -0.486725957 Hartree
3 BD(1)C1-H11 58, 59 1.990077429 - -0.492790026 Hartree
4 BD(1)C1-H12 60, 61 1.980373720 - -0.486725957 Hartree
5 BD(1)C2-C3 62, 63 1.987210651 - -0.720249471 Hartree
6 BD(2)C2-C3 64, 65 1.965816965 - -0.249594240 Hartree
7 BD(1)C2-H9 66, 67 1.977485674 - -0.492522514 Hartree
8 BD(1)C3-C4 68, 69 1.988529802 - -0.608039271 Hartree
9 BD(1)C3-H8 70, 71 1.977485675 - -0.492522514 Hartree
10 BD(1)C4-H5 72, 73 1.980373720 - -0.486725957 Hartree
11 BD(1)C4-H6 74, 75 1.980373720 - -0.486725957 Hartree
12 BD(1)C4-H7 76, 77 1.990077429 - -0.492790026 Hartree
13 CR(1)C1 78 1.999409276 - -10.046472079 Hartree
14 CR(1)C2 79 1.999052453 - -10.034929642 Hartree
15 CR(1)C3 80 1.999052453 - -10.034929642 Hartree
16 CR(1)C4 81 1.999409276 - -10.046472079 Hartree
17 RY*(1)C1 82 0.002332157 - 0.800496898 Hartree
18 RY*(2)C1 83 0.000580005 - 1.709853553 Hartree
19 RY*(3)C1 84 0.000534075 - 0.649016984 Hartree
20 RY*(4)C1 85 0.000031268 - 2.429082824 Hartree
21 RY*(5)C1 86 0.000014950 - 2.218018791 Hartree
22 RY*(6)C1 87 0.000004605 - 1.095335346 Hartree
23 RY*(7)C1 88 0.000001605 - 1.789657312 Hartree
24 RY*(8)C1 89 0.000001449 - 1.222277592 Hartree
25 RY*(9)C1 90 0.000001649 - 1.882866817 Hartree
26 RY*(10)C1 91 0.000000970 - 3.834747236 Hartree
27 RY*(1)C2 92 0.004450387 - 1.160156363 Hartree
28 RY*(2)C2 93 0.002282281 - 0.713530858 Hartree
29 RY*(3)C2 94 0.001741361 - 0.904253713 Hartree
30 RY*(4)C2 95 0.000259216 - 1.625049641 Hartree
31 RY*(5)C2 96 0.000117911 - 1.761385056 Hartree
32 RY*(6)C2 97 0.000028131 - 1.721440452 Hartree
33 RY*(7)C2 98 0.000025584 - 3.672646982 Hartree
34 RY*(8)C2 99 0.000010064 - 2.423031042 Hartree
35 RY*(9)C2 100 0.000006744 - 2.455349515 Hartree
36 RY*(10)C2 101 -0.000000000 - 1.781229348 Hartree
37 RY*(1)C3 102 0.004450387 - 1.160156363 Hartree
38 RY*(2)C3 103 0.002282281 - 0.713530858 Hartree
39 RY*(3)C3 104 0.001741361 - 0.904253713 Hartree
40 RY*(4)C3 105 0.000259216 - 1.625049641 Hartree
41 RY*(5)C3 106 0.000117911 - 1.761385056 Hartree
42 RY*(6)C3 107 0.000028131 - 1.721440452 Hartree
43 RY*(7)C3 108 0.000025584 - 3.672646981 Hartree
44 RY*(8)C3 109 0.000010064 - 2.423031043 Hartree
45 RY*(9)C3 110 0.000006744 - 2.455349515 Hartree
46 RY*(10)C3 111 -0.000000000 - 1.781229348 Hartree
47 RY*(1)C4 112 0.002332157 - 0.800496898 Hartree
48 RY*(2)C4 113 0.000580005 - 1.709853553 Hartree
49 RY*(3)C4 114 0.000534075 - 0.649016984 Hartree
50 RY*(4)C4 115 0.000031268 - 2.429082824 Hartree
51 RY*(5)C4 116 0.000014950 - 2.218018791 Hartree
52 RY*(6)C4 117 0.000004605 - 1.095335346 Hartree
53 RY*(7)C4 118 0.000001605 - 1.789657312 Hartree
54 RY*(8)C4 119 0.000001449 - 1.222277592 Hartree
55 RY*(9)C4 120 0.000001649 - 1.882866817 Hartree
56 RY*(10)C4 121 0.000000970 - 3.834747236 Hartree
57 RY*(1)H5 122 0.001031767 - 0.652029593 Hartree
58 RY*(1)H6 123 0.001031767 - 0.652029593 Hartree
59 RY*(1)H7 124 0.000833679 - 0.705440791 Hartree
60 RY*(1)H8 125 0.001220843 - 0.611276584 Hartree
61 RY*(1)H9 126 0.001220843 - 0.611276584 Hartree
62 RY*(1)H10 127 0.001031767 - 0.652029593 Hartree
63 RY*(1)H11 128 0.000833679 - 0.705440791 Hartree
64 RY*(1)H12 129 0.001031767 - 0.652029593 Hartree
65 BD*(1)C1-C2 0.013824351 - 0.443229529 Hartree
66 BD*(1)C1-H10 0.009511057 - 0.450685495 Hartree
67 BD*(1)C1-H11 0.007795536 - 0.464559474 Hartree
68 BD*(1)C1-H12 0.009511057 - 0.450685495 Hartree
69 BD*(1)C2-C3 0.014405941 - 0.697937939 Hartree
70 BD*(2)C2-C3 0.059271581 - 0.073193228 Hartree
71 BD*(1)C2-H9 0.014160883 - 0.483667657 Hartree
72 BD*(1)C3-C4 0.013824351 - 0.443229529 Hartree
73 BD*(1)C3-H8 0.014160883 - 0.483667657 Hartree
74 BD*(1)C4-H5 0.009511057 - 0.450685495 Hartree
75 BD*(1)C4-H6 0.009511057 - 0.450685495 Hartree
76 BD*(1)C4-H7 0.007795536 - 0.464559474 Hartree

Quote

WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL