(Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99108) BD ( 1) C 1 - H 2 ( 59.44%) 0.7710* C 1 s( 25.86%)p 2.87( 74.14%) -0.0001 0.5086 -0.0018 0.0004 0.6533 0.0122 0.0008 0.5606 0.0102 0.0026 -0.0004 0.0000 0.0000 ( 40.56%) 0.6369* H 2 s(100.00%) 1.0000 0.0004 0.0005 2. (1.99728) BD ( 1) C 1 - H 3 ( 58.42%) 0.7643* C 1 s( 25.88%)p 2.86( 74.12%) 0.0000 0.5085 -0.0147 0.0000 0.0250 -0.0141 0.0006 -0.4906 -0.0031 -0.0003 -0.7069 -0.0075 -0.0021 ( 41.58%) 0.6449* H 3 s(100.00%) 1.0000 0.0058 0.0004 3. (1.99728) BD ( 1) C 1 - H 4 ( 58.42%) 0.7643* C 1 s( 25.88%)p 2.86( 74.12%) 0.0000 0.5085 -0.0147 0.0000 0.0254 -0.0141 0.0006 -0.4900 -0.0031 -0.0003 0.7072 0.0075 0.0021 ( 41.58%) 0.6449* H 4 s(100.00%) 1.0000 0.0058 0.0004 4. (1.99260) BD ( 1) C 1 - O 5 ( 33.52%) 0.5789* C 1 s( 22.66%)p 3.41( 77.34%) 0.0003 0.4729 0.0549 -0.0009 -0.7534 0.0318 0.0093 0.4495 -0.0512 -0.0050 0.0000 0.0000 0.0000 ( 66.48%) 0.8154* O 5 s( 25.23%)p 2.96( 74.77%) 0.0000 0.5023 0.0067 -0.0001 0.7068 -0.0198 0.0002 -0.4975 -0.0105 0.0029 0.0000 0.0000 0.0000 5. (1.99260) BD ( 1) O 5 - C 6 ( 66.48%) 0.8154* O 5 s( 25.23%)p 2.96( 74.77%) 0.0000 0.5023 0.0067 -0.0001 -0.7068 0.0198 -0.0002 -0.4975 -0.0105 0.0029 0.0000 0.0000 0.0000 ( 33.52%) 0.5789* C 6 s( 22.66%)p 3.41( 77.34%) 0.0003 0.4729 0.0549 -0.0009 0.7534 -0.0318 -0.0093 0.4495 -0.0512 -0.0050 0.0000 0.0000 0.0000 6. (1.99728) BD ( 1) C 6 - H 7 ( 58.42%) 0.7643* C 6 s( 25.88%)p 2.86( 74.12%) 0.0000 0.5085 -0.0147 0.0000 -0.0252 0.0141 -0.0006 -0.4903 -0.0031 -0.0003 0.7070 0.0075 0.0021 ( 41.58%) 0.6449* H 7 s(100.00%) 1.0000 0.0058 0.0004 7. (1.99108) BD ( 1) C 6 - H 8 ( 59.44%) 0.7710* C 6 s( 25.86%)p 2.87( 74.14%) -0.0001 0.5086 -0.0018 0.0004 -0.6533 -0.0122 -0.0008 0.5606 0.0102 0.0026 0.0001 0.0000 0.0000 ( 40.56%) 0.6369* H 8 s(100.00%) 1.0000 0.0004 0.0005 8. (1.99728) BD ( 1) C 6 - H 9 ( 58.42%) 0.7643* C 6 s( 25.88%)p 2.86( 74.12%) 0.0000 0.5085 -0.0147 0.0000 -0.0252 0.0141 -0.0006 -0.4903 -0.0031 -0.0003 -0.7071 -0.0075 -0.0021 ( 41.58%) 0.6449* H 9 s(100.00%) 1.0000 0.0058 0.0004