IRIX64 gwdu43 6.2 03131015 IP21 Entering Gaussian System, Link 0=g94 Initial command: /usr/product/gaussian/g94/l1.exe /usr/localtmp/g94-19060.inp -scrdir=/usr/localtmp/ Entering Link 1 = /usr/product/gaussian/g94/l1.exe PID= 19066. Cite this work as: Gaussian 94, Revision D.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevD.4 6-Jul-1996 25-Nov-1998 *************************************** %Chk=TMS %NProc=6 This run will use up to 6 processors. --------------------- #T B3LYP/6-31G(d) Opt --------------------- -------------- TMS, Opt + NMR -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Si 1 rsic C 2 rsic 1 acsic C 2 rsic 1 acsic 3 dtet 0 C 2 rsic 1 acsic 3 -dtet 0 H 1 rch 2 ach 3 d6 0 H 1 rch 2 ach 3 d7 0 H 1 rch 2 ach 3 d8 0 H 3 rch 2 ach 1 d9 0 H 3 rch 2 ach 1 d10 0 H 3 rch 2 ach 1 d11 0 H 4 rch 2 ach 1 d12 0 H 4 rch 2 ach 1 d13 0 H 4 rch 2 ach 1 d14 0 H 5 rch 2 ach 1 d15 0 H 5 rch 2 ach 1 d16 0 H 5 rch 2 ach 1 d17 0 Variables: rsic 1.86796 acsic 109.47122 rch 1.07779 ach 111.57967 d6 0. d7 120. d8 -120. d9 0. d10 120. d11 -120. d12 0. d13 120. d14 -120. d15 0. d16 120. d17 -120. dtet 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.868 estimate D2E/DX2 ! ! R2 R(3,2) 1.868 estimate D2E/DX2 ! ! R3 R(4,2) 1.868 estimate D2E/DX2 ! ! R4 R(5,2) 1.868 estimate D2E/DX2 ! ! R5 R(6,1) 1.0778 estimate D2E/DX2 ! ! R6 R(7,1) 1.0778 estimate D2E/DX2 ! ! R7 R(8,1) 1.0778 estimate D2E/DX2 ! ! R8 R(9,3) 1.0778 estimate D2E/DX2 ! ! R9 R(10,3) 1.0778 estimate D2E/DX2 ! ! R10 R(11,3) 1.0778 estimate D2E/DX2 ! ! R11 R(12,4) 1.0778 estimate D2E/DX2 ! ! R12 R(13,4) 1.0778 estimate D2E/DX2 ! ! R13 R(14,4) 1.0778 estimate D2E/DX2 ! ! R14 R(15,5) 1.0778 estimate D2E/DX2 ! ! R15 R(16,5) 1.0778 estimate D2E/DX2 ! ! R16 R(17,5) 1.0778 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A7 A(2,1,6) 111.5797 estimate D2E/DX2 ! ! A8 A(2,1,7) 111.5797 estimate D2E/DX2 ! ! A9 A(6,1,7) 107.2829 estimate D2E/DX2 ! ! A10 A(2,1,8) 111.5797 estimate D2E/DX2 ! ! A11 A(6,1,8) 107.2829 estimate D2E/DX2 ! ! A12 A(7,1,8) 107.2829 estimate D2E/DX2 ! ! A13 A(2,3,9) 111.5797 estimate D2E/DX2 ! ! A14 A(2,3,10) 111.5797 estimate D2E/DX2 ! ! A15 A(9,3,10) 107.2829 estimate D2E/DX2 ! ! A16 A(2,3,11) 111.5797 estimate D2E/DX2 ! ! A17 A(9,3,11) 107.2829 estimate D2E/DX2 ! ! A18 A(10,3,11) 107.2829 estimate D2E/DX2 ! ! A19 A(2,4,12) 111.5797 estimate D2E/DX2 ! ! A20 A(2,4,13) 111.5797 estimate D2E/DX2 ! ! A21 A(12,4,13) 107.2829 estimate D2E/DX2 ! ! A22 A(2,4,14) 111.5797 estimate D2E/DX2 ! ! A23 A(12,4,14) 107.2829 estimate D2E/DX2 ! ! A24 A(13,4,14) 107.2829 estimate D2E/DX2 ! ! A25 A(2,5,15) 111.5797 estimate D2E/DX2 ! ! A26 A(2,5,16) 111.5797 estimate D2E/DX2 ! ! A27 A(15,5,16) 107.2829 estimate D2E/DX2 ! ! A28 A(2,5,17) 111.5797 estimate D2E/DX2 ! ! A29 A(15,5,17) 107.2829 estimate D2E/DX2 ! ! A30 A(16,5,17) 107.2829 estimate D2E/DX2 ! ! D1 D(3,2,1,6) 0. estimate D2E/DX2 ! ! D2 D(3,2,1,7) 120. estimate D2E/DX2 ! ! D3 D(3,2,1,8) -120. estimate D2E/DX2 ! ! D4 D(4,2,1,6) 120. estimate D2E/DX2 ! ! D5 D(4,2,1,7) -120. estimate D2E/DX2 ! ! D6 D(4,2,1,8) 0. estimate D2E/DX2 ! ! D7 D(5,2,1,6) -120. estimate D2E/DX2 ! ! D8 D(5,2,1,7) 0. estimate D2E/DX2 ! ! D9 D(5,2,1,8) 120. estimate D2E/DX2 ! ! D10 D(9,3,2,1) 0. estimate D2E/DX2 ! ! D11 D(9,3,2,4) -120. estimate D2E/DX2 ! ! D12 D(9,3,2,5) 120. estimate D2E/DX2 ! ! D13 D(10,3,2,1) 120. estimate D2E/DX2 ! ! D14 D(10,3,2,4) 0. estimate D2E/DX2 ! ! D15 D(10,3,2,5) -120. estimate D2E/DX2 ! ! D16 D(11,3,2,1) -120. estimate D2E/DX2 ! ! D17 D(11,3,2,4) 120. estimate D2E/DX2 ! ! D18 D(11,3,2,5) 0. estimate D2E/DX2 ! ! D19 D(12,4,2,1) 0. estimate D2E/DX2 ! ! D20 D(12,4,2,3) 120. estimate D2E/DX2 ! ! D21 D(12,4,2,5) -120. estimate D2E/DX2 ! ! D22 D(13,4,2,1) 120. estimate D2E/DX2 ! ! D23 D(13,4,2,3) -120. estimate D2E/DX2 ! ! D24 D(13,4,2,5) 0. estimate D2E/DX2 ! ! D25 D(14,4,2,1) -120. estimate D2E/DX2 ! ! D26 D(14,4,2,3) 0. estimate D2E/DX2 ! ! D27 D(14,4,2,5) 120. estimate D2E/DX2 ! ! D28 D(15,5,2,1) 0. estimate D2E/DX2 ! ! D29 D(15,5,2,3) -120. estimate D2E/DX2 ! ! D30 D(15,5,2,4) 120. estimate D2E/DX2 ! ! D31 D(16,5,2,1) 120. estimate D2E/DX2 ! ! D32 D(16,5,2,3) 0. estimate D2E/DX2 ! ! D33 D(16,5,2,4) -120. estimate D2E/DX2 ! ! D34 D(17,5,2,1) -120. estimate D2E/DX2 ! ! D35 D(17,5,2,3) 120. estimate D2E/DX2 ! ! D36 D(17,5,2,4) 0. estimate D2E/DX2 ! ----------------------------------------------------------------------------- Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group TD[O(Si),4C3(C),6SGD(H2)] Deg. of freedom 3 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.078469 1.078469 1.078469 2 14 0.000000 0.000000 0.000000 3 6 1.078469 -1.078469 1.078469 4 6 -1.078469 -1.078469 -1.078469 5 6 1.078469 1.078469 -1.078469 6 1 -0.898168 0.898168 2.125667 7 1 -0.898168 2.125667 0.898168 8 1 -2.125667 0.898168 0.898168 9 1 0.898168 -0.898168 2.125667 10 1 0.898168 -2.125667 0.898168 11 1 2.125667 -0.898168 0.898168 12 1 -2.125667 -0.898168 -0.898168 13 1 -0.898168 -0.898168 -2.125667 14 1 -0.898168 -2.125667 -0.898168 15 1 0.898168 2.125667 -0.898168 16 1 2.125667 0.898168 -0.898168 17 1 0.898168 0.898168 -2.125667 ---------------------------------------------------------- Rotational constants (GHZ): 3.1371301 3.1371301 3.1371301 Isotopes: C-12,Si-28,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1, H-1 103 basis functions 212 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.0687667502 Hartrees. Projected CNDO Guess. Unable to project orbital 97. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (T2) (T2) (T2) (T2) (A1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Requested number of processors reduced to: 4 Requested number of processors reduced to: 4 Requested number of processors reduced to: 4 Requested number of processors reduced to: 4 Requested number of processors reduced to: 4 Requested number of processors reduced to: 4 SCF Done: E(RB+HF-LYP) = -449.176065673 A.U. after 12 cycles Convg = 0.1558D-08 -V/T = 2.0052 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (?A) (T1) (?A) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (?A) (T1) (?A) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (?A) (T2) (?A) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -66.10148 -10.14410 -10.14410 -10.14410 -10.14410 Alpha occ. eigenvalues -- -5.24871 -3.60728 -3.60728 -3.60728 -0.71867 Alpha occ. eigenvalues -- -0.67441 -0.67441 -0.67441 -0.45324 -0.40728 Alpha occ. eigenvalues -- -0.40728 -0.40728 -0.40467 -0.40467 -0.36909 Alpha occ. eigenvalues -- -0.36909 -0.36909 -0.28818 -0.28818 -0.28818 Alpha virt. eigenvalues -- 0.08204 0.08369 0.08369 0.08369 0.13264 Alpha virt. eigenvalues -- 0.13264 0.13264 0.15900 0.15900 0.22617 Alpha virt. eigenvalues -- 0.22617 0.22617 0.23146 0.26427 0.26427 Alpha virt. eigenvalues -- 0.26427 0.36435 0.38474 0.38474 0.38474 Alpha virt. eigenvalues -- 0.46029 0.46029 0.57913 0.57913 0.57913 Alpha virt. eigenvalues -- 0.61346 0.67511 0.67511 0.67511 0.79040 Alpha virt. eigenvalues -- 0.79040 0.79040 0.81282 0.81282 0.90964 Alpha virt. eigenvalues -- 0.90964 0.90964 0.91726 0.91726 0.95905 Alpha virt. eigenvalues -- 0.95905 0.95905 0.96179 0.96179 0.96179 Alpha virt. eigenvalues -- 0.96850 1.05896 1.05896 1.05896 1.23953 Alpha virt. eigenvalues -- 1.23953 1.23953 1.41009 1.67343 1.67343 Alpha virt. eigenvalues -- 1.67343 1.78403 1.78403 1.78403 1.83850 Alpha virt. eigenvalues -- 1.83850 2.04471 2.26366 2.26366 2.26366 Alpha virt. eigenvalues -- 2.26497 2.26497 2.33432 2.33432 2.33432 Alpha virt. eigenvalues -- 2.33682 2.33682 2.33682 3.10595 4.17946 Alpha virt. eigenvalues -- 4.23599 4.23599 4.23599 Electronic spatial extent (au): = 654.0924 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Requested number of processors reduced to: 3 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01192 0.01192 0.01192 0.01192 0.05520 Eigenvalues --- 0.05520 0.05520 0.05976 0.05976 0.05976 Eigenvalues --- 0.05976 0.05976 0.05976 0.05976 0.05976 Eigenvalues --- 0.14796 0.14796 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21419 Eigenvalues --- 0.21419 0.21419 0.21419 0.36262 0.36262 Eigenvalues --- 0.36262 0.36262 0.36262 0.36262 0.36262 Eigenvalues --- 0.36262 0.36262 0.36262 0.36262 0.36262 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04150987 RMS(Int)= 0.00003228 Iteration 2 RMS(Cart)= 0.00004419 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52994 0.01692 0.00000 0.07534 0.07534 3.60528 R2 3.52994 0.01692 0.00000 0.07534 0.07534 3.60528 R3 3.52994 0.01692 0.00000 0.07534 0.07534 3.60528 R4 3.52994 0.01692 0.00000 0.07534 0.07534 3.60528 R5 2.03674 0.01272 0.00000 0.03410 0.03410 2.07083 R6 2.03674 0.01272 0.00000 0.03410 0.03410 2.07083 R7 2.03674 0.01272 0.00000 0.03410 0.03410 2.07083 R8 2.03674 0.01272 0.00000 0.03410 0.03410 2.07083 R9 2.03674 0.01272 0.00000 0.03410 0.03410 2.07083 R10 2.03674 0.01272 0.00000 0.03410 0.03410 2.07083 R11 2.03674 0.01272 0.00000 0.03410 0.03410 2.07083 R12 2.03674 0.01272 0.00000 0.03410 0.03410 2.07083 R13 2.03674 0.01272 0.00000 0.03410 0.03410 2.07083 R14 2.03674 0.01272 0.00000 0.03410 0.03410 2.07083 R15 2.03674 0.01272 0.00000 0.03410 0.03410 2.07083 R16 2.03674 0.01272 0.00000 0.03410 0.03410 2.07083 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.94743 0.00065 0.00000 0.00383 0.00382 1.95125 A8 1.94743 0.00065 0.00000 0.00383 0.00382 1.95125 A9 1.87244 -0.00070 0.00000 -0.00411 -0.00412 1.86832 A10 1.94743 0.00065 0.00000 0.00383 0.00382 1.95125 A11 1.87244 -0.00070 0.00000 -0.00411 -0.00412 1.86832 A12 1.87244 -0.00070 0.00000 -0.00411 -0.00412 1.86832 A13 1.94743 0.00065 0.00000 0.00383 0.00382 1.95125 A14 1.94743 0.00065 0.00000 0.00383 0.00382 1.95125 A15 1.87244 -0.00070 0.00000 -0.00411 -0.00412 1.86832 A16 1.94743 0.00065 0.00000 0.00383 0.00382 1.95125 A17 1.87244 -0.00070 0.00000 -0.00411 -0.00412 1.86832 A18 1.87244 -0.00070 0.00000 -0.00411 -0.00412 1.86832 A19 1.94743 0.00065 0.00000 0.00383 0.00382 1.95125 A20 1.94743 0.00065 0.00000 0.00383 0.00382 1.95125 A21 1.87244 -0.00070 0.00000 -0.00411 -0.00412 1.86832 A22 1.94743 0.00065 0.00000 0.00383 0.00382 1.95125 A23 1.87244 -0.00070 0.00000 -0.00411 -0.00412 1.86832 A24 1.87244 -0.00070 0.00000 -0.00411 -0.00412 1.86832 A25 1.94743 0.00065 0.00000 0.00383 0.00382 1.95125 A26 1.94743 0.00065 0.00000 0.00383 0.00382 1.95125 A27 1.87244 -0.00070 0.00000 -0.00411 -0.00412 1.86832 A28 1.94743 0.00065 0.00000 0.00383 0.00382 1.95125 A29 1.87244 -0.00070 0.00000 -0.00411 -0.00412 1.86832 A30 1.87244 -0.00070 0.00000 -0.00411 -0.00412 1.86832 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D16 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D21 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D22 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D23 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D30 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D31 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D34 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D35 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.016918 0.000450 NO RMS Force 0.006145 0.000300 NO Maximum Displacement 0.099384 0.001800 NO RMS Displacement 0.041538 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group TD[O(Si),4C3(C),6SGD(H2)] Deg. of freedom 3 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.101487 1.101487 1.101487 2 14 0.000000 0.000000 0.000000 3 6 1.101487 -1.101487 1.101487 4 6 -1.101487 -1.101487 -1.101487 5 6 1.101487 1.101487 -1.101487 6 1 -0.921047 0.921047 2.167200 7 1 -0.921047 2.167200 0.921047 8 1 -2.167200 0.921047 0.921047 9 1 0.921047 -0.921047 2.167200 10 1 0.921047 -2.167200 0.921047 11 1 2.167200 -0.921047 0.921047 12 1 -2.167200 -0.921047 -0.921047 13 1 -0.921047 -0.921047 -2.167200 14 1 -0.921047 -2.167200 -0.921047 15 1 0.921047 2.167200 -0.921047 16 1 2.167200 0.921047 -0.921047 17 1 0.921047 0.921047 -2.167200 ---------------------------------------------------------- Rotational constants (GHZ): 3.0078180 3.0078180 3.0078180 Isotopes: C-12,Si-28,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1, H-1 103 basis functions 212 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.0598669561 Hartrees. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (?A) (T1) (?A) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (?A) (T1) (?A) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (?A) (T2) (?A) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Requested number of processors reduced to: 4 Requested number of processors reduced to: 4 Requested number of processors reduced to: 4 Requested number of processors reduced to: 4 Requested number of processors reduced to: 4 Requested number of processors reduced to: 4 SCF Done: E(RB+HF-LYP) = -449.181319552 A.U. after 10 cycles Convg = 0.1111D-08 -V/T = 2.0063 S**2 = 0.0000 Requested number of processors reduced to: 3 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 1.05D+00 RLast= 1.92D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01192 0.01192 0.01192 0.01192 0.05520 Eigenvalues --- 0.05520 0.05520 0.05938 0.05938 0.05938 Eigenvalues --- 0.05938 0.05938 0.05938 0.05938 0.05938 Eigenvalues --- 0.14796 0.14796 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16052 0.21419 Eigenvalues --- 0.21419 0.21419 0.21419 0.36211 0.36262 Eigenvalues --- 0.36262 0.36262 0.36262 0.36262 0.36262 Eigenvalues --- 0.36262 0.36262 0.36262 0.36262 0.36262 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of 0.03924. Iteration 1 RMS(Cart)= 0.00137306 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60528 0.00080 0.00296 0.00118 0.00414 3.60942 R2 3.60528 0.00080 0.00296 0.00118 0.00414 3.60942 R3 3.60528 0.00080 0.00296 0.00118 0.00414 3.60942 R4 3.60528 0.00080 0.00296 0.00118 0.00414 3.60942 R5 2.07083 0.00037 0.00134 -0.00020 0.00114 2.07197 R6 2.07083 0.00037 0.00134 -0.00020 0.00114 2.07197 R7 2.07083 0.00037 0.00134 -0.00020 0.00114 2.07197 R8 2.07083 0.00037 0.00134 -0.00020 0.00114 2.07197 R9 2.07083 0.00037 0.00134 -0.00020 0.00114 2.07197 R10 2.07083 0.00037 0.00134 -0.00020 0.00114 2.07197 R11 2.07083 0.00037 0.00134 -0.00020 0.00114 2.07197 R12 2.07083 0.00037 0.00134 -0.00020 0.00114 2.07197 R13 2.07083 0.00037 0.00134 -0.00020 0.00114 2.07197 R14 2.07083 0.00037 0.00134 -0.00020 0.00114 2.07197 R15 2.07083 0.00037 0.00134 -0.00020 0.00114 2.07197 R16 2.07083 0.00037 0.00134 -0.00020 0.00114 2.07197 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.95125 -0.00028 0.00015 -0.00193 -0.00178 1.94948 A8 1.95125 -0.00028 0.00015 -0.00193 -0.00178 1.94948 A9 1.86832 0.00030 -0.00016 0.00208 0.00192 1.87024 A10 1.95125 -0.00028 0.00015 -0.00193 -0.00178 1.94948 A11 1.86832 0.00030 -0.00016 0.00208 0.00192 1.87024 A12 1.86832 0.00030 -0.00016 0.00208 0.00192 1.87024 A13 1.95125 -0.00028 0.00015 -0.00193 -0.00178 1.94948 A14 1.95125 -0.00028 0.00015 -0.00193 -0.00178 1.94948 A15 1.86832 0.00030 -0.00016 0.00208 0.00192 1.87024 A16 1.95125 -0.00028 0.00015 -0.00193 -0.00178 1.94948 A17 1.86832 0.00030 -0.00016 0.00208 0.00192 1.87024 A18 1.86832 0.00030 -0.00016 0.00208 0.00192 1.87024 A19 1.95125 -0.00028 0.00015 -0.00193 -0.00178 1.94948 A20 1.95125 -0.00028 0.00015 -0.00193 -0.00178 1.94948 A21 1.86832 0.00030 -0.00016 0.00208 0.00192 1.87024 A22 1.95125 -0.00028 0.00015 -0.00193 -0.00178 1.94948 A23 1.86832 0.00030 -0.00016 0.00208 0.00192 1.87024 A24 1.86832 0.00030 -0.00016 0.00208 0.00192 1.87024 A25 1.95125 -0.00028 0.00015 -0.00193 -0.00178 1.94948 A26 1.95125 -0.00028 0.00015 -0.00193 -0.00178 1.94948 A27 1.86832 0.00030 -0.00016 0.00208 0.00192 1.87024 A28 1.95125 -0.00028 0.00015 -0.00193 -0.00178 1.94948 A29 1.86832 0.00030 -0.00016 0.00208 0.00192 1.87024 A30 1.86832 0.00030 -0.00016 0.00208 0.00192 1.87024 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D16 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D21 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D22 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D23 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D30 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D31 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D34 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D35 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.004137 0.001800 NO RMS Displacement 0.001372 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group TD[O(Si),4C3(C),6SGD(H2)] Deg. of freedom 3 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.102751 1.102751 1.102751 2 14 0.000000 0.000000 0.000000 3 6 1.102751 -1.102751 1.102751 4 6 -1.102751 -1.102751 -1.102751 5 6 1.102751 1.102751 -1.102751 6 1 -0.920872 0.920872 2.168593 7 1 -0.920872 2.168593 0.920872 8 1 -2.168593 0.920872 0.920872 9 1 0.920872 -0.920872 2.168593 10 1 0.920872 -2.168593 0.920872 11 1 2.168593 -0.920872 0.920872 12 1 -2.168593 -0.920872 -0.920872 13 1 -0.920872 -0.920872 -2.168593 14 1 -0.920872 -2.168593 -0.920872 15 1 0.920872 2.168593 -0.920872 16 1 2.168593 0.920872 -0.920872 17 1 0.920872 0.920872 -2.168593 ---------------------------------------------------------- Rotational constants (GHZ): 3.0022607 3.0022607 3.0022607 Isotopes: C-12,Si-28,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1, H-1 103 basis functions 212 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 242.8493348054 Hartrees. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (?A) (T1) (?A) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (A1) (?A) (T2) (?A) Requested number of processors reduced to: 4 Requested number of processors reduced to: 4 Requested number of processors reduced to: 4 Requested number of processors reduced to: 4 Requested number of processors reduced to: 4 Requested number of processors reduced to: 4 Requested number of processors reduced to: 4 SCF Done: E(RB+HF-LYP) = -449.181338067 A.U. after 7 cycles Convg = 0.8523D-09 -V/T = 2.0064 S**2 = 0.0000 Requested number of processors reduced to: 3 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 1.15D+00 RLast= 1.29D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01192 0.01192 0.01192 0.01192 0.05520 Eigenvalues --- 0.05520 0.05520 0.05956 0.05956 0.05956 Eigenvalues --- 0.05956 0.05956 0.05956 0.05956 0.05956 Eigenvalues --- 0.11944 0.14796 0.14796 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20392 Eigenvalues --- 0.21419 0.21419 0.21419 0.36262 0.36262 Eigenvalues --- 0.36262 0.36262 0.36262 0.36262 0.36262 Eigenvalues --- 0.36262 0.36262 0.36262 0.36262 0.40329 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quartic linear search produced a step of 0.23876. Iteration 1 RMS(Cart)= 0.00036682 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60942 0.00015 0.00099 0.00020 0.00119 3.61060 R2 3.60942 0.00015 0.00099 0.00020 0.00119 3.61060 R3 3.60942 0.00015 0.00099 0.00020 0.00119 3.61060 R4 3.60942 0.00015 0.00099 0.00020 0.00119 3.61060 R5 2.07197 -0.00008 0.00027 -0.00045 -0.00018 2.07179 R6 2.07197 -0.00008 0.00027 -0.00045 -0.00018 2.07179 R7 2.07197 -0.00008 0.00027 -0.00045 -0.00018 2.07179 R8 2.07197 -0.00008 0.00027 -0.00045 -0.00018 2.07179 R9 2.07197 -0.00008 0.00027 -0.00045 -0.00018 2.07179 R10 2.07197 -0.00008 0.00027 -0.00045 -0.00018 2.07179 R11 2.07197 -0.00008 0.00027 -0.00045 -0.00018 2.07179 R12 2.07197 -0.00008 0.00027 -0.00045 -0.00018 2.07179 R13 2.07197 -0.00008 0.00027 -0.00045 -0.00018 2.07179 R14 2.07197 -0.00008 0.00027 -0.00045 -0.00018 2.07179 R15 2.07197 -0.00008 0.00027 -0.00045 -0.00018 2.07179 R16 2.07197 -0.00008 0.00027 -0.00045 -0.00018 2.07179 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.94948 -0.00010 -0.00042 -0.00041 -0.00083 1.94865 A8 1.94948 -0.00010 -0.00042 -0.00041 -0.00083 1.94865 A9 1.87024 0.00011 0.00046 0.00044 0.00089 1.87113 A10 1.94948 -0.00010 -0.00042 -0.00041 -0.00083 1.94865 A11 1.87024 0.00011 0.00046 0.00044 0.00089 1.87113 A12 1.87024 0.00011 0.00046 0.00044 0.00089 1.87113 A13 1.94948 -0.00010 -0.00042 -0.00041 -0.00083 1.94865 A14 1.94948 -0.00010 -0.00042 -0.00041 -0.00083 1.94865 A15 1.87024 0.00011 0.00046 0.00044 0.00089 1.87113 A16 1.94948 -0.00010 -0.00042 -0.00041 -0.00083 1.94865 A17 1.87024 0.00011 0.00046 0.00044 0.00089 1.87113 A18 1.87024 0.00011 0.00046 0.00044 0.00089 1.87113 A19 1.94948 -0.00010 -0.00042 -0.00041 -0.00083 1.94865 A20 1.94948 -0.00010 -0.00042 -0.00041 -0.00083 1.94865 A21 1.87024 0.00011 0.00046 0.00044 0.00089 1.87113 A22 1.94948 -0.00010 -0.00042 -0.00041 -0.00083 1.94865 A23 1.87024 0.00011 0.00046 0.00044 0.00089 1.87113 A24 1.87024 0.00011 0.00046 0.00044 0.00089 1.87113 A25 1.94948 -0.00010 -0.00042 -0.00041 -0.00083 1.94865 A26 1.94948 -0.00010 -0.00042 -0.00041 -0.00083 1.94865 A27 1.87024 0.00011 0.00046 0.00044 0.00089 1.87113 A28 1.94948 -0.00010 -0.00042 -0.00041 -0.00083 1.94865 A29 1.87024 0.00011 0.00046 0.00044 0.00089 1.87113 A30 1.87024 0.00011 0.00046 0.00044 0.00089 1.87113 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D16 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D21 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D22 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D23 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D30 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D31 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D34 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D35 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000367 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.91 -DE/DX = 0.0002 ! ! R2 R(3,2) 1.91 -DE/DX = 0.0002 ! ! R3 R(4,2) 1.91 -DE/DX = 0.0002 ! ! R4 R(5,2) 1.91 -DE/DX = 0.0002 ! ! R5 R(6,1) 1.0964 -DE/DX = -0.0001 ! ! R6 R(7,1) 1.0964 -DE/DX = -0.0001 ! ! R7 R(8,1) 1.0964 -DE/DX = -0.0001 ! ! R8 R(9,3) 1.0964 -DE/DX = -0.0001 ! ! R9 R(10,3) 1.0964 -DE/DX = -0.0001 ! ! R10 R(11,3) 1.0964 -DE/DX = -0.0001 ! ! R11 R(12,4) 1.0964 -DE/DX = -0.0001 ! ! R12 R(13,4) 1.0964 -DE/DX = -0.0001 ! ! R13 R(14,4) 1.0964 -DE/DX = -0.0001 ! ! R14 R(15,5) 1.0964 -DE/DX = -0.0001 ! ! R15 R(16,5) 1.0964 -DE/DX = -0.0001 ! ! R16 R(17,5) 1.0964 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 109.4712 -DE/DX = 0. ! ! A2 A(1,2,4) 109.4712 -DE/DX = 0. ! ! A3 A(3,2,4) 109.4712 -DE/DX = 0. ! ! A4 A(1,2,5) 109.4712 -DE/DX = 0. ! ! A5 A(3,2,5) 109.4712 -DE/DX = 0. ! ! A6 A(4,2,5) 109.4712 -DE/DX = 0. ! ! A7 A(2,1,6) 111.6968 -DE/DX = -0.0001 ! ! A8 A(2,1,7) 111.6968 -DE/DX = -0.0001 ! ! A9 A(6,1,7) 107.1569 -DE/DX = 0.0001 ! ! A10 A(2,1,8) 111.6968 -DE/DX = -0.0001 ! ! A11 A(6,1,8) 107.1569 -DE/DX = 0.0001 ! ! A12 A(7,1,8) 107.1569 -DE/DX = 0.0001 ! ! A13 A(2,3,9) 111.6968 -DE/DX = -0.0001 ! ! A14 A(2,3,10) 111.6968 -DE/DX = -0.0001 ! ! A15 A(9,3,10) 107.1569 -DE/DX = 0.0001 ! ! A16 A(2,3,11) 111.6968 -DE/DX = -0.0001 ! ! A17 A(9,3,11) 107.1569 -DE/DX = 0.0001 ! ! A18 A(10,3,11) 107.1569 -DE/DX = 0.0001 ! ! A19 A(2,4,12) 111.6968 -DE/DX = -0.0001 ! ! A20 A(2,4,13) 111.6968 -DE/DX = -0.0001 ! ! A21 A(12,4,13) 107.1569 -DE/DX = 0.0001 ! ! A22 A(2,4,14) 111.6968 -DE/DX = -0.0001 ! ! A23 A(12,4,14) 107.1569 -DE/DX = 0.0001 ! ! A24 A(13,4,14) 107.1569 -DE/DX = 0.0001 ! ! A25 A(2,5,15) 111.6968 -DE/DX = -0.0001 ! ! A26 A(2,5,16) 111.6968 -DE/DX = -0.0001 ! ! A27 A(15,5,16) 107.1569 -DE/DX = 0.0001 ! ! A28 A(2,5,17) 111.6968 -DE/DX = -0.0001 ! ! A29 A(15,5,17) 107.1569 -DE/DX = 0.0001 ! ! A30 A(16,5,17) 107.1569 -DE/DX = 0.0001 ! ! D1 D(3,2,1,6) 0. -DE/DX = 0. ! ! D2 D(3,2,1,7) 120. -DE/DX = 0. ! ! D3 D(3,2,1,8) -120. -DE/DX = 0. ! ! D4 D(4,2,1,6) 120. -DE/DX = 0. ! ! D5 D(4,2,1,7) -120. -DE/DX = 0. ! ! D6 D(4,2,1,8) 0. -DE/DX = 0. ! ! D7 D(5,2,1,6) -120. -DE/DX = 0. ! ! D8 D(5,2,1,7) 0. -DE/DX = 0. ! ! D9 D(5,2,1,8) 120. -DE/DX = 0. ! ! D10 D(9,3,2,1) 0. -DE/DX = 0. ! ! D11 D(9,3,2,4) -120. -DE/DX = 0. ! ! D12 D(9,3,2,5) 120. -DE/DX = 0. ! ! D13 D(10,3,2,1) 120. -DE/DX = 0. ! ! D14 D(10,3,2,4) 0. -DE/DX = 0. ! ! D15 D(10,3,2,5) -120. -DE/DX = 0. ! ! D16 D(11,3,2,1) -120. -DE/DX = 0. ! ! D17 D(11,3,2,4) 120. -DE/DX = 0. ! ! D18 D(11,3,2,5) 0. -DE/DX = 0. ! ! D19 D(12,4,2,1) 0. -DE/DX = 0. ! ! D20 D(12,4,2,3) 120. -DE/DX = 0. ! ! D21 D(12,4,2,5) -120. -DE/DX = 0. ! ! D22 D(13,4,2,1) 120. -DE/DX = 0. ! ! D23 D(13,4,2,3) -120. -DE/DX = 0. ! ! D24 D(13,4,2,5) 0. -DE/DX = 0. ! ! D25 D(14,4,2,1) -120. -DE/DX = 0. ! ! D26 D(14,4,2,3) 0. -DE/DX = 0. ! ! D27 D(14,4,2,5) 120. -DE/DX = 0. ! ! D28 D(15,5,2,1) 0. -DE/DX = 0. ! ! D29 D(15,5,2,3) -120. -DE/DX = 0. ! ! D30 D(15,5,2,4) 120. -DE/DX = 0. ! ! D31 D(16,5,2,1) 120. -DE/DX = 0. ! ! D32 D(16,5,2,3) 0. -DE/DX = 0. ! ! D33 D(16,5,2,4) -120. -DE/DX = 0. ! ! D34 D(17,5,2,1) -120. -DE/DX = 0. ! ! D35 D(17,5,2,3) 120. -DE/DX = 0. ! ! D36 D(17,5,2,4) 0. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group TD[O(Si),4C3(C),6SGD(H2)] Deg. of freedom 3 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.102751 1.102751 1.102751 2 14 0.000000 0.000000 0.000000 3 6 1.102751 -1.102751 1.102751 4 6 -1.102751 -1.102751 -1.102751 5 6 1.102751 1.102751 -1.102751 6 1 -0.920872 0.920872 2.168593 7 1 -0.920872 2.168593 0.920872 8 1 -2.168593 0.920872 0.920872 9 1 0.920872 -0.920872 2.168593 10 1 0.920872 -2.168593 0.920872 11 1 2.168593 -0.920872 0.920872 12 1 -2.168593 -0.920872 -0.920872 13 1 -0.920872 -0.920872 -2.168593 14 1 -0.920872 -2.168593 -0.920872 15 1 0.920872 2.168593 -0.920872 16 1 2.168593 0.920872 -0.920872 17 1 0.920872 0.920872 -2.168593 ---------------------------------------------------------- Rotational constants (GHZ): 3.0022607 3.0022607 3.0022607 Isotopes: C-12,Si-28,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1, H-1 103 basis functions 212 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 242.8493348054 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (?A) (T2) (?A) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -66.11567 -10.15427 -10.15427 -10.15427 -10.15427 Alpha occ. eigenvalues -- -5.25937 -3.61812 -3.61812 -3.61812 -0.70938 Alpha occ. eigenvalues -- -0.66873 -0.66873 -0.66873 -0.45158 -0.40196 Alpha occ. eigenvalues -- -0.40196 -0.40196 -0.39947 -0.39947 -0.36727 Alpha occ. eigenvalues -- -0.36727 -0.36727 -0.28771 -0.28771 -0.28771 Alpha virt. eigenvalues -- 0.07812 0.07812 0.07812 0.07870 0.12884 Alpha virt. eigenvalues -- 0.12884 0.12884 0.15446 0.15446 0.20233 Alpha virt. eigenvalues -- 0.21654 0.21654 0.21654 0.25697 0.25697 Alpha virt. eigenvalues -- 0.25697 0.36311 0.37156 0.37156 0.37156 Alpha virt. eigenvalues -- 0.45364 0.45364 0.59134 0.59134 0.59134 Alpha virt. eigenvalues -- 0.61576 0.67717 0.67717 0.67717 0.78686 Alpha virt. eigenvalues -- 0.78686 0.78686 0.81399 0.81399 0.89344 Alpha virt. eigenvalues -- 0.89344 0.89344 0.89691 0.89691 0.92844 Alpha virt. eigenvalues -- 0.92844 0.92844 0.94488 0.94488 0.94488 Alpha virt. eigenvalues -- 0.94649 1.02778 1.02778 1.02778 1.23137 Alpha virt. eigenvalues -- 1.23137 1.23137 1.41759 1.67483 1.67483 Alpha virt. eigenvalues -- 1.67483 1.77725 1.77725 1.77725 1.81486 Alpha virt. eigenvalues -- 1.81486 2.00623 2.22834 2.22834 2.22834 Alpha virt. eigenvalues -- 2.23757 2.23757 2.30359 2.30359 2.30359 Alpha virt. eigenvalues -- 2.30630 2.30630 2.30630 3.10026 4.18537 Alpha virt. eigenvalues -- 4.21660 4.21660 4.21660 Molecular Orbital Coefficients 21 22 23 24 25 O O O O O EIGENVALUES -- -0.36727 -0.36727 -0.28771 -0.28771 -0.28771 1 1 C 1S 0.00000 0.00000 -0.02216 -0.02216 0.02216 2 2S 0.00000 0.00000 0.04163 0.04163 -0.04163 3 2PX 0.16135 0.00000 0.10808 0.10808 -0.18689 4 2PY 0.00000 0.16135 -0.10808 -0.18689 0.10808 5 2PZ 0.16135 -0.16135 -0.18689 -0.10808 0.10808 6 3S 0.00000 0.00000 0.10620 0.10620 -0.10620 7 3PX 0.08158 0.00000 0.06850 0.06850 -0.11309 8 3PY 0.00000 0.08158 -0.06850 -0.11309 0.06850 9 3PZ 0.08158 -0.08158 -0.11309 -0.06850 0.06850 10 4XX -0.01202 0.00000 0.00262 0.00262 0.00800 11 4YY 0.00000 0.01202 0.00262 -0.00800 -0.00262 12 4ZZ 0.01202 -0.01202 -0.00800 0.00262 -0.00262 13 4XY -0.00175 0.00175 -0.00339 -0.00184 0.00184 14 4XZ 0.00000 -0.00175 -0.00184 -0.00339 0.00184 15 4YZ -0.00175 0.00000 0.00184 0.00184 -0.00339 16 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.14538 19 2PY 0.00000 0.00000 0.00000 -0.14538 0.00000 20 2PZ 0.00000 0.00000 -0.14538 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.34402 23 3PY 0.00000 0.00000 0.00000 0.34402 0.00000 24 3PZ 0.00000 0.00000 0.34402 0.00000 0.00000 25 4S 0.00000 0.00000 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 0.04533 27 4PY 0.00000 0.00000 0.00000 0.04533 0.00000 28 4PZ 0.00000 0.00000 0.04533 0.00000 0.00000 29 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 30 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 -0.06936 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 -0.06936 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 -0.06936 35 3 C 1S 0.00000 0.00000 -0.02216 0.02216 -0.02216 36 2S 0.00000 0.00000 0.04163 -0.04163 0.04163 37 2PX 0.16135 0.00000 -0.10808 0.10808 -0.18689 38 2PY 0.00000 0.16135 0.10808 -0.18689 0.10808 39 2PZ -0.16135 0.16135 -0.18689 0.10808 -0.10808 40 3S 0.00000 0.00000 0.10620 -0.10620 0.10620 41 3PX 0.08158 0.00000 -0.06850 0.06850 -0.11309 42 3PY 0.00000 0.08158 0.06850 -0.11309 0.06850 43 3PZ -0.08158 0.08158 -0.11309 0.06850 -0.06850 44 4XX 0.01202 0.00000 0.00262 -0.00262 -0.00800 45 4YY 0.00000 -0.01202 0.00262 0.00800 0.00262 46 4ZZ -0.01202 0.01202 -0.00800 -0.00262 0.00262 47 4XY 0.00175 -0.00175 -0.00339 0.00184 -0.00184 48 4XZ 0.00000 -0.00175 0.00184 -0.00339 0.00184 49 4YZ -0.00175 0.00000 -0.00184 0.00184 -0.00339 50 4 C 1S 0.00000 0.00000 0.02216 0.02216 0.02216 51 2S 0.00000 0.00000 -0.04163 -0.04163 -0.04163 52 2PX -0.16135 0.00000 -0.10808 -0.10808 -0.18689 53 2PY 0.00000 -0.16135 -0.10808 -0.18689 -0.10808 54 2PZ 0.16135 0.16135 -0.18689 -0.10808 -0.10808 55 3S 0.00000 0.00000 -0.10620 -0.10620 -0.10620 56 3PX -0.08158 0.00000 -0.06850 -0.06850 -0.11309 57 3PY 0.00000 -0.08158 -0.06850 -0.11309 -0.06850 58 3PZ 0.08158 0.08158 -0.11309 -0.06850 -0.06850 59 4XX 0.01202 0.00000 -0.00262 -0.00262 0.00800 60 4YY 0.00000 0.01202 -0.00262 0.00800 -0.00262 61 4ZZ -0.01202 -0.01202 0.00800 -0.00262 -0.00262 62 4XY -0.00175 -0.00175 -0.00339 -0.00184 -0.00184 63 4XZ 0.00000 0.00175 -0.00184 -0.00339 -0.00184 64 4YZ 0.00175 0.00000 -0.00184 -0.00184 -0.00339 65 5 C 1S 0.00000 0.00000 0.02216 -0.02216 -0.02216 66 2S 0.00000 0.00000 -0.04163 0.04163 0.04163 67 2PX -0.16135 0.00000 0.10808 -0.10808 -0.18689 68 2PY 0.00000 -0.16135 0.10808 -0.18689 -0.10808 69 2PZ -0.16135 -0.16135 -0.18689 0.10808 0.10808 70 3S 0.00000 0.00000 -0.10620 0.10620 0.10620 71 3PX -0.08158 0.00000 0.06850 -0.06850 -0.11309 72 3PY 0.00000 -0.08158 0.06850 -0.11309 -0.06850 73 3PZ -0.08158 -0.08158 -0.11309 0.06850 0.06850 74 4XX -0.01202 0.00000 -0.00262 0.00262 -0.00800 75 4YY 0.00000 -0.01202 -0.00262 -0.00800 0.00262 76 4ZZ 0.01202 0.01202 0.00800 0.00262 0.00262 77 4XY 0.00175 0.00175 -0.00339 0.00184 0.00184 78 4XZ 0.00000 0.00175 0.00184 -0.00339 -0.00184 79 4YZ 0.00175 0.00000 0.00184 -0.00184 -0.00339 80 6 H 1S 0.12369 -0.12369 -0.08779 -0.01410 0.01410 81 2S 0.10253 -0.10253 -0.09999 -0.02521 0.02521 82 7 H 1S 0.00000 0.12369 -0.01410 -0.08779 0.01410 83 2S 0.00000 0.10253 -0.02521 -0.09999 0.02521 84 8 H 1S -0.12369 0.00000 -0.01410 -0.01410 0.08779 85 2S -0.10253 0.00000 -0.02521 -0.02521 0.09999 86 9 H 1S -0.12369 0.12369 -0.08779 0.01410 -0.01410 87 2S -0.10253 0.10253 -0.09999 0.02521 -0.02521 88 10 H 1S 0.00000 -0.12369 -0.01410 0.08779 -0.01410 89 2S 0.00000 -0.10253 -0.02521 0.09999 -0.02521 90 11 H 1S 0.12369 0.00000 -0.01410 0.01410 -0.08779 91 2S 0.10253 0.00000 -0.02521 0.02521 -0.09999 92 12 H 1S 0.12369 0.00000 0.01410 0.01410 0.08779 93 2S 0.10253 0.00000 0.02521 0.02521 0.09999 94 13 H 1S -0.12369 -0.12369 0.08779 0.01410 0.01410 95 2S -0.10253 -0.10253 0.09999 0.02521 0.02521 96 14 H 1S 0.00000 0.12369 0.01410 0.08779 0.01410 97 2S 0.00000 0.10253 0.02521 0.09999 0.02521 98 15 H 1S 0.00000 -0.12369 0.01410 -0.08779 -0.01410 99 2S 0.00000 -0.10253 0.02521 -0.09999 -0.02521 100 16 H 1S -0.12369 0.00000 0.01410 -0.01410 -0.08779 101 2S -0.10253 0.00000 0.02521 -0.02521 -0.09999 102 17 H 1S 0.12369 0.12369 0.08779 -0.01410 -0.01410 103 2S 0.10253 0.10253 0.09999 -0.02521 -0.02521 26 27 28 29 30 V V V V V EIGENVALUES -- 0.07812 0.07812 0.07812 0.07870 0.12884 1 1 C 1S 0.03710 0.03710 -0.03710 -0.08317 -0.05973 2 2S -0.05213 -0.05213 0.05213 0.08467 0.05390 3 2PX -0.03174 -0.03174 0.06935 -0.01981 0.00223 4 2PY 0.03174 0.06935 -0.03174 0.01981 -0.00223 5 2PZ 0.06935 0.03174 -0.03174 0.01981 0.15404 6 3S -0.42387 -0.42387 0.42387 1.18939 1.00434 7 3PX -0.03068 -0.03068 0.32910 -0.04737 0.08040 8 3PY 0.03068 0.32910 -0.03068 0.04737 -0.08040 9 3PZ 0.32910 0.03068 -0.03068 0.04737 0.43295 10 4XX 0.01593 0.01593 0.01844 -0.00851 -0.00899 11 4YY 0.01593 -0.01844 -0.01593 -0.00851 -0.00899 12 4ZZ -0.01844 0.01593 -0.01593 -0.00851 0.00017 13 4XY -0.00210 -0.00135 0.00135 -0.00285 0.00103 14 4XZ -0.00135 -0.00210 0.00135 -0.00285 -0.00355 15 4YZ 0.00135 0.00135 -0.00210 0.00285 0.00355 16 2 Si 1S 0.00000 0.00000 0.00000 0.00183 0.00000 17 2S 0.00000 0.00000 0.00000 0.05671 0.00000 18 2PX 0.00000 0.00000 -0.11162 0.00000 0.00000 19 2PY 0.00000 -0.11162 0.00000 0.00000 0.00000 20 2PZ -0.11162 0.00000 0.00000 0.00000 -0.00117 21 3S 0.00000 0.00000 0.00000 0.29301 0.00000 22 3PX 0.00000 0.00000 0.31861 0.00000 0.00000 23 3PY 0.00000 0.31861 0.00000 0.00000 0.00000 24 3PZ 0.31861 0.00000 0.00000 0.00000 0.02630 25 4S 0.00000 0.00000 0.00000 -1.11713 0.00000 26 4PX 0.00000 0.00000 1.09047 0.00000 0.00000 27 4PY 0.00000 1.09047 0.00000 0.00000 0.00000 28 4PZ 1.09047 0.00000 0.00000 0.00000 -0.76099 29 5XX 0.00000 0.00000 0.00000 -0.02191 0.00000 30 5YY 0.00000 0.00000 0.00000 -0.02191 0.00000 31 5ZZ 0.00000 0.00000 0.00000 -0.02191 0.00000 32 5XY 0.12147 0.00000 0.00000 0.00000 0.01835 33 5XZ 0.00000 0.12147 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.12147 0.00000 0.00000 35 3 C 1S 0.03710 -0.03710 0.03710 -0.08317 -0.05973 36 2S -0.05213 0.05213 -0.05213 0.08467 0.05390 37 2PX 0.03174 -0.03174 0.06935 0.01981 -0.00223 38 2PY -0.03174 0.06935 -0.03174 -0.01981 0.00223 39 2PZ 0.06935 -0.03174 0.03174 0.01981 0.15404 40 3S -0.42387 0.42387 -0.42387 1.18939 1.00434 41 3PX 0.03068 -0.03068 0.32910 0.04737 -0.08040 42 3PY -0.03068 0.32910 -0.03068 -0.04737 0.08040 43 3PZ 0.32910 -0.03068 0.03068 0.04737 0.43295 44 4XX 0.01593 -0.01593 -0.01844 -0.00851 -0.00899 45 4YY 0.01593 0.01844 0.01593 -0.00851 -0.00899 46 4ZZ -0.01844 -0.01593 0.01593 -0.00851 0.00017 47 4XY -0.00210 0.00135 -0.00135 -0.00285 0.00103 48 4XZ 0.00135 -0.00210 0.00135 0.00285 0.00355 49 4YZ -0.00135 0.00135 -0.00210 -0.00285 -0.00355 50 4 C 1S -0.03710 -0.03710 -0.03710 -0.08317 0.05973 51 2S 0.05213 0.05213 0.05213 0.08467 -0.05390 52 2PX 0.03174 0.03174 0.06935 -0.01981 -0.00223 53 2PY 0.03174 0.06935 0.03174 -0.01981 -0.00223 54 2PZ 0.06935 0.03174 0.03174 -0.01981 0.15404 55 3S 0.42387 0.42387 0.42387 1.18939 -1.00434 56 3PX 0.03068 0.03068 0.32910 -0.04737 -0.08040 57 3PY 0.03068 0.32910 0.03068 -0.04737 -0.08040 58 3PZ 0.32910 0.03068 0.03068 -0.04737 0.43295 59 4XX -0.01593 -0.01593 0.01844 -0.00851 0.00899 60 4YY -0.01593 0.01844 -0.01593 -0.00851 0.00899 61 4ZZ 0.01844 -0.01593 -0.01593 -0.00851 -0.00017 62 4XY -0.00210 -0.00135 -0.00135 0.00285 0.00103 63 4XZ -0.00135 -0.00210 -0.00135 0.00285 -0.00355 64 4YZ -0.00135 -0.00135 -0.00210 0.00285 -0.00355 65 5 C 1S -0.03710 0.03710 0.03710 -0.08317 0.05973 66 2S 0.05213 -0.05213 -0.05213 0.08467 -0.05390 67 2PX -0.03174 0.03174 0.06935 0.01981 0.00223 68 2PY -0.03174 0.06935 0.03174 0.01981 0.00223 69 2PZ 0.06935 -0.03174 -0.03174 -0.01981 0.15404 70 3S 0.42387 -0.42387 -0.42387 1.18939 -1.00434 71 3PX -0.03068 0.03068 0.32910 0.04737 0.08040 72 3PY -0.03068 0.32910 0.03068 0.04737 0.08040 73 3PZ 0.32910 -0.03068 -0.03068 -0.04737 0.43295 74 4XX -0.01593 0.01593 -0.01844 -0.00851 0.00899 75 4YY -0.01593 -0.01844 0.01593 -0.00851 0.00899 76 4ZZ 0.01844 0.01593 0.01593 -0.00851 -0.00017 77 4XY -0.00210 0.00135 0.00135 0.00285 0.00103 78 4XZ 0.00135 -0.00210 -0.00135 -0.00285 0.00355 79 4YZ 0.00135 -0.00135 -0.00210 -0.00285 0.00355 80 6 H 1S -0.07971 0.04823 -0.04823 -0.01206 -0.00779 81 2S -0.50078 0.23879 -0.23879 -0.42510 -0.77948 82 7 H 1S 0.04823 -0.07971 -0.04823 -0.01206 -0.01447 83 2S 0.23879 -0.50078 -0.23879 -0.42510 -0.18381 84 8 H 1S 0.04823 0.04823 0.07971 -0.01206 -0.01447 85 2S 0.23879 0.23879 0.50078 -0.42510 -0.18381 86 9 H 1S -0.07971 -0.04823 0.04823 -0.01206 -0.00779 87 2S -0.50078 -0.23879 0.23879 -0.42510 -0.77948 88 10 H 1S 0.04823 0.07971 0.04823 -0.01206 -0.01447 89 2S 0.23879 0.50078 0.23879 -0.42510 -0.18381 90 11 H 1S 0.04823 -0.04823 -0.07971 -0.01206 -0.01447 91 2S 0.23879 -0.23879 -0.50078 -0.42510 -0.18381 92 12 H 1S -0.04823 -0.04823 0.07971 -0.01206 0.01447 93 2S -0.23879 -0.23879 0.50078 -0.42510 0.18381 94 13 H 1S 0.07971 -0.04823 -0.04823 -0.01206 0.00779 95 2S 0.50078 -0.23879 -0.23879 -0.42510 0.77948 96 14 H 1S -0.04823 0.07971 -0.04823 -0.01206 0.01447 97 2S -0.23879 0.50078 -0.23879 -0.42510 0.18381 98 15 H 1S -0.04823 -0.07971 0.04823 -0.01206 0.01447 99 2S -0.23879 -0.50078 0.23879 -0.42510 0.18381 100 16 H 1S -0.04823 0.04823 -0.07971 -0.01206 0.01447 101 2S -0.23879 0.23879 -0.50078 -0.42510 0.18381 102 17 H 1S 0.07971 0.04823 0.04823 -0.01206 0.00779 103 2S 0.50078 0.23879 0.23879 -0.42510 0.77948 Condensed to atoms (all electrons): Total atomic charges: 1 1 C -0.674132 2 Si 0.799679 3 C -0.674132 4 C -0.674132 5 C -0.674132 6 H 0.158071 7 H 0.158071 8 H 0.158071 9 H 0.158071 10 H 0.158071 11 H 0.158071 12 H 0.158071 13 H 0.158071 14 H 0.158071 15 H 0.158071 16 H 0.158071 17 H 0.158071 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.199920 2 Si 0.799679 3 C -0.199920 4 C -0.199920 5 C -0.199920 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 679.6634 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 **************************Gaussian NBO Version 3.1************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S **************************Gaussian NBO Version 3.1************************** /RESON / : Allow strongly delocalized NBO set /DIPOLE / : Print NBO/NLMO dipole moment analysis Analyzing the SCF density Job title: TMS, Opt + NMR Storage needed: 32814 in NPA, 43053 in NBO, 64046 in NLMO ( 4000000 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy --------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99952 -10.03279 2 C 1 s Val( 2s) 1.22923 -0.32269 3 C 1 s Ryd( 3s) 0.00137 1.24526 4 C 1 s Ryd( 4s) 0.00001 4.14149 5 C 1 px Val( 2p) 1.31826 -0.10664 6 C 1 px Ryd( 3p) 0.00144 0.69333 7 C 1 py Val( 2p) 1.31826 -0.10664 8 C 1 py Ryd( 3p) 0.00144 0.69333 9 C 1 pz Val( 2p) 1.31826 -0.10664 10 C 1 pz Ryd( 3p) 0.00144 0.69333 11 C 1 dxy Ryd( 3d) 0.00047 1.85482 12 C 1 dxz Ryd( 3d) 0.00047 1.85482 13 C 1 dyz Ryd( 3d) 0.00047 1.85482 14 C 1 dx2y2 Ryd( 3d) 0.00129 2.15489 15 C 1 dz2 Ryd( 3d) 0.00129 2.15489 16 Si 2 s Cor( 1s) 2.00000 -65.34292 17 Si 2 s Cor( 2s) 1.99896 -5.90582 18 Si 2 s Val( 3s) 0.79566 -0.13385 19 Si 2 s Ryd( 4s) 0.00083 0.41543 20 Si 2 s Ryd( 5s) 0.00000 3.03284 21 Si 2 px Cor( 2p) 1.99982 -3.61038 22 Si 2 px Val( 3p) 0.45824 0.09539 23 Si 2 px Ryd( 4p) 0.00055 0.36147 24 Si 2 py Cor( 2p) 1.99982 -3.61038 25 Si 2 py Val( 3p) 0.45824 0.09539 26 Si 2 py Ryd( 4p) 0.00055 0.36147 27 Si 2 pz Cor( 2p) 1.99982 -3.61038 28 Si 2 pz Val( 3p) 0.45824 0.09539 29 Si 2 pz Ryd( 4p) 0.00055 0.36147 30 Si 2 dxy Ryd( 3d) 0.00729 1.02458 31 Si 2 dxz Ryd( 3d) 0.00729 1.02458 32 Si 2 dyz Ryd( 3d) 0.00729 1.02458 33 Si 2 dx2y2 Ryd( 3d) 0.00225 0.84588 34 Si 2 dz2 Ryd( 3d) 0.00225 0.84588 35 C 3 s Cor( 1s) 1.99952 -10.03279 36 C 3 s Val( 2s) 1.22923 -0.32269 37 C 3 s Ryd( 3s) 0.00137 1.24526 38 C 3 s Ryd( 4s) 0.00001 4.14149 39 C 3 px Val( 2p) 1.31826 -0.10664 40 C 3 px Ryd( 3p) 0.00144 0.69333 41 C 3 py Val( 2p) 1.31826 -0.10664 42 C 3 py Ryd( 3p) 0.00144 0.69333 43 C 3 pz Val( 2p) 1.31826 -0.10664 44 C 3 pz Ryd( 3p) 0.00144 0.69333 45 C 3 dxy Ryd( 3d) 0.00047 1.85482 46 C 3 dxz Ryd( 3d) 0.00047 1.85482 47 C 3 dyz Ryd( 3d) 0.00047 1.85482 48 C 3 dx2y2 Ryd( 3d) 0.00129 2.15489 49 C 3 dz2 Ryd( 3d) 0.00129 2.15489 50 C 4 s Cor( 1s) 1.99952 -10.03279 51 C 4 s Val( 2s) 1.22923 -0.32269 52 C 4 s Ryd( 3s) 0.00137 1.24526 53 C 4 s Ryd( 4s) 0.00001 4.14149 54 C 4 px Val( 2p) 1.31826 -0.10664 55 C 4 px Ryd( 3p) 0.00144 0.69333 56 C 4 py Val( 2p) 1.31826 -0.10664 57 C 4 py Ryd( 3p) 0.00144 0.69333 58 C 4 pz Val( 2p) 1.31826 -0.10664 59 C 4 pz Ryd( 3p) 0.00144 0.69333 60 C 4 dxy Ryd( 3d) 0.00047 1.85482 61 C 4 dxz Ryd( 3d) 0.00047 1.85482 62 C 4 dyz Ryd( 3d) 0.00047 1.85482 63 C 4 dx2y2 Ryd( 3d) 0.00129 2.15489 64 C 4 dz2 Ryd( 3d) 0.00129 2.15489 65 C 5 s Cor( 1s) 1.99952 -10.03279 66 C 5 s Val( 2s) 1.22923 -0.32269 67 C 5 s Ryd( 3s) 0.00137 1.24526 68 C 5 s Ryd( 4s) 0.00001 4.14149 69 C 5 px Val( 2p) 1.31826 -0.10664 70 C 5 px Ryd( 3p) 0.00144 0.69333 71 C 5 py Val( 2p) 1.31826 -0.10664 72 C 5 py Ryd( 3p) 0.00144 0.69333 73 C 5 pz Val( 2p) 1.31826 -0.10664 74 C 5 pz Ryd( 3p) 0.00144 0.69333 75 C 5 dxy Ryd( 3d) 0.00047 1.85482 76 C 5 dxz Ryd( 3d) 0.00047 1.85482 77 C 5 dyz Ryd( 3d) 0.00047 1.85482 78 C 5 dx2y2 Ryd( 3d) 0.00129 2.15489 79 C 5 dz2 Ryd( 3d) 0.00129 2.15489 80 H 6 s Val( 1s) 0.75170 0.09768 81 H 6 s Ryd( 2s) 0.00075 0.69923 82 H 7 s Val( 1s) 0.75170 0.09768 83 H 7 s Ryd( 2s) 0.00075 0.69923 84 H 8 s Val( 1s) 0.75170 0.09768 85 H 8 s Ryd( 2s) 0.00075 0.69923 86 H 9 s Val( 1s) 0.75170 0.09768 87 H 9 s Ryd( 2s) 0.00075 0.69923 88 H 10 s Val( 1s) 0.75170 0.09768 89 H 10 s Ryd( 2s) 0.00075 0.69923 90 H 11 s Val( 1s) 0.75170 0.09768 91 H 11 s Ryd( 2s) 0.00075 0.69923 92 H 12 s Val( 1s) 0.75170 0.09768 93 H 12 s Ryd( 2s) 0.00075 0.69923 94 H 13 s Val( 1s) 0.75170 0.09768 95 H 13 s Ryd( 2s) 0.00075 0.69923 96 H 14 s Val( 1s) 0.75170 0.09768 97 H 14 s Ryd( 2s) 0.00075 0.69923 98 H 15 s Val( 1s) 0.75170 0.09768 99 H 15 s Ryd( 2s) 0.00075 0.69923 100 H 16 s Val( 1s) 0.75170 0.09768 101 H 16 s Ryd( 2s) 0.00075 0.69923 102 H 17 s Val( 1s) 0.75170 0.09768 103 H 17 s Ryd( 2s) 0.00075 0.69923 WARNING: 1 low occupancy (<1.9990e) core orbital found on Si 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.19324 1.99952 5.18400 0.00973 7.19324 Si 2 1.80238 9.99841 2.17038 0.02883 12.19762 C 3 -1.19324 1.99952 5.18400 0.00973 7.19324 C 4 -1.19324 1.99952 5.18400 0.00973 7.19324 C 5 -1.19324 1.99952 5.18400 0.00973 7.19324 H 6 0.24755 0.00000 0.75170 0.00075 0.75245 H 7 0.24755 0.00000 0.75170 0.00075 0.75245 H 8 0.24755 0.00000 0.75170 0.00075 0.75245 H 9 0.24755 0.00000 0.75170 0.00075 0.75245 H 10 0.24755 0.00000 0.75170 0.00075 0.75245 H 11 0.24755 0.00000 0.75170 0.00075 0.75245 H 12 0.24755 0.00000 0.75170 0.00075 0.75245 H 13 0.24755 0.00000 0.75170 0.00075 0.75245 H 14 0.24755 0.00000 0.75170 0.00075 0.75245 H 15 0.24755 0.00000 0.75170 0.00075 0.75245 H 16 0.24755 0.00000 0.75170 0.00075 0.75245 H 17 0.24755 0.00000 0.75170 0.00075 0.75245 ======================================================================= * Total * 0.00000 17.99649 31.92676 0.07675 50.00000 Natural Population -------------------------------------------------------- Core 17.99649 ( 99.9805% of 18) Valence 31.92676 ( 99.7711% of 32) Natural Minimal Basis 49.92325 ( 99.8465% of 50) Natural Rydberg Basis 0.07675 ( 0.1535% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.23)2p( 3.95) Si 2 [core]3s( 0.80)3p( 1.37)3d( 0.03) C 3 [core]2s( 1.23)2p( 3.95) C 4 [core]2s( 1.23)2p( 3.95) C 5 [core]2s( 1.23)2p( 3.95) H 6 1s( 0.75) H 7 1s( 0.75) H 8 1s( 0.75) H 9 1s( 0.75) H 10 1s( 0.75) H 11 1s( 0.75) H 12 1s( 0.75) H 13 1s( 0.75) H 14 1s( 0.75) H 15 1s( 0.75) H 16 1s( 0.75) H 17 1s( 0.75) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.7712 0.0105 0.0105 0.0105 0.9277 0.9277 0.9277 0.0025 2. Si 0.7712 0.0000 0.7712 0.7712 0.7712 0.0033 0.0033 0.0033 0.0033 3. C 0.0105 0.7712 0.0000 0.0105 0.0105 0.0025 0.0020 0.0020 0.9277 4. C 0.0105 0.7712 0.0105 0.0000 0.0105 0.0020 0.0020 0.0025 0.0020 5. C 0.0105 0.7712 0.0105 0.0105 0.0000 0.0020 0.0025 0.0020 0.0020 6. H 0.9277 0.0033 0.0025 0.0020 0.0020 0.0000 0.0008 0.0008 0.0002 7. H 0.9277 0.0033 0.0020 0.0020 0.0025 0.0008 0.0000 0.0008 0.0000 8. H 0.9277 0.0033 0.0020 0.0025 0.0020 0.0008 0.0008 0.0000 0.0000 9. H 0.0025 0.0033 0.9277 0.0020 0.0020 0.0002 0.0000 0.0000 0.0000 10. H 0.0020 0.0033 0.9277 0.0025 0.0020 0.0000 0.0001 0.0002 0.0008 11. H 0.0020 0.0033 0.9277 0.0020 0.0025 0.0000 0.0002 0.0001 0.0008 12. H 0.0025 0.0033 0.0020 0.9277 0.0020 0.0000 0.0000 0.0002 0.0002 13. H 0.0020 0.0033 0.0020 0.9277 0.0025 0.0001 0.0002 0.0000 0.0001 14. H 0.0020 0.0033 0.0025 0.9277 0.0020 0.0002 0.0001 0.0000 0.0000 15. H 0.0025 0.0033 0.0020 0.0020 0.9277 0.0000 0.0002 0.0000 0.0002 16. H 0.0020 0.0033 0.0025 0.0020 0.9277 0.0002 0.0000 0.0001 0.0000 17. H 0.0020 0.0033 0.0020 0.0025 0.9277 0.0001 0.0000 0.0002 0.0001 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0020 0.0020 0.0025 0.0020 0.0020 0.0025 0.0020 0.0020 2. Si 0.0033 0.0033 0.0033 0.0033 0.0033 0.0033 0.0033 0.0033 3. C 0.9277 0.9277 0.0020 0.0020 0.0025 0.0020 0.0025 0.0020 4. C 0.0025 0.0020 0.9277 0.9277 0.9277 0.0020 0.0020 0.0025 5. C 0.0020 0.0025 0.0020 0.0025 0.0020 0.9277 0.9277 0.9277 6. H 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 0.0002 0.0001 7. H 0.0001 0.0002 0.0000 0.0002 0.0001 0.0002 0.0000 0.0000 8. H 0.0002 0.0001 0.0002 0.0000 0.0000 0.0000 0.0001 0.0002 9. H 0.0008 0.0008 0.0002 0.0001 0.0000 0.0002 0.0000 0.0001 10. H 0.0000 0.0008 0.0000 0.0000 0.0002 0.0001 0.0000 0.0002 11. H 0.0008 0.0000 0.0001 0.0002 0.0000 0.0000 0.0002 0.0000 12. H 0.0000 0.0001 0.0000 0.0008 0.0008 0.0002 0.0001 0.0000 13. H 0.0000 0.0002 0.0008 0.0000 0.0008 0.0000 0.0000 0.0002 14. H 0.0002 0.0000 0.0008 0.0008 0.0000 0.0001 0.0002 0.0000 15. H 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0008 0.0008 16. H 0.0000 0.0002 0.0001 0.0000 0.0002 0.0008 0.0000 0.0008 17. H 0.0002 0.0000 0.0000 0.0002 0.0000 0.0008 0.0008 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. C 3.6049 2. Si 3.1245 3. C 3.6049 4. C 3.6049 5. C 3.6049 6. H 0.9398 7. H 0.9398 8. H 0.9398 9. H 0.9398 10. H 0.9398 11. H 0.9398 12. H 0.9398 13. H 0.9398 14. H 0.9398 15. H 0.9398 16. H 0.9398 17. H 0.9398 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.7284 -0.0195 -0.0195 -0.0195 0.7455 0.7455 0.7455 -0.0026 2. Si 0.7284 0.0000 0.7284 0.7284 0.7284 0.0128 0.0128 0.0128 0.0128 3. C -0.0195 0.7284 0.0000 -0.0195 -0.0195 -0.0026 0.0011 0.0011 0.7455 4. C -0.0195 0.7284 -0.0195 0.0000 -0.0195 0.0011 0.0011 -0.0026 0.0011 5. C -0.0195 0.7284 -0.0195 -0.0195 0.0000 0.0011 -0.0026 0.0011 0.0011 6. H 0.7455 0.0128 -0.0026 0.0011 0.0011 0.0000 0.0039 0.0039 0.0020 7. H 0.7455 0.0128 0.0011 0.0011 -0.0026 0.0039 0.0000 0.0039 0.0001 8. H 0.7455 0.0128 0.0011 -0.0026 0.0011 0.0039 0.0039 0.0000 0.0001 9. H -0.0026 0.0128 0.7455 0.0011 0.0011 0.0020 0.0001 0.0001 0.0000 10. H 0.0011 0.0128 0.7455 -0.0026 0.0011 0.0001 0.0000 0.0000 0.0039 11. H 0.0011 0.0128 0.7455 0.0011 -0.0026 0.0001 0.0000 0.0000 0.0039 12. H -0.0026 0.0128 0.0011 0.7455 0.0011 0.0001 0.0001 0.0020 0.0000 13. H 0.0011 0.0128 0.0011 0.7455 -0.0026 0.0000 0.0000 0.0001 0.0000 14. H 0.0011 0.0128 -0.0026 0.7455 0.0011 0.0000 0.0000 0.0001 0.0001 15. H -0.0026 0.0128 0.0011 0.0011 0.7455 0.0001 0.0020 0.0001 0.0000 16. H 0.0011 0.0128 -0.0026 0.0011 0.7455 0.0000 0.0001 0.0000 0.0001 17. H 0.0011 0.0128 0.0011 -0.0026 0.7455 0.0000 0.0001 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0011 0.0011 -0.0026 0.0011 0.0011 -0.0026 0.0011 0.0011 2. Si 0.0128 0.0128 0.0128 0.0128 0.0128 0.0128 0.0128 0.0128 3. C 0.7455 0.7455 0.0011 0.0011 -0.0026 0.0011 -0.0026 0.0011 4. C -0.0026 0.0011 0.7455 0.7455 0.7455 0.0011 0.0011 -0.0026 5. C 0.0011 -0.0026 0.0011 -0.0026 0.0011 0.7455 0.7455 0.7455 6. H 0.0001 0.0001 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 7. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0020 0.0001 0.0001 8. H 0.0000 0.0000 0.0020 0.0001 0.0001 0.0001 0.0000 0.0000 9. H 0.0039 0.0039 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 10. H 0.0000 0.0039 0.0001 0.0001 0.0020 0.0000 0.0001 0.0000 11. H 0.0039 0.0000 0.0000 0.0000 0.0001 0.0001 0.0020 0.0001 12. H 0.0001 0.0000 0.0000 0.0039 0.0039 0.0000 0.0000 0.0001 13. H 0.0001 0.0000 0.0039 0.0000 0.0039 0.0001 0.0001 0.0020 14. H 0.0020 0.0001 0.0039 0.0039 0.0000 0.0000 0.0000 0.0001 15. H 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0039 0.0039 16. H 0.0001 0.0020 0.0000 0.0001 0.0000 0.0039 0.0000 0.0039 17. H 0.0000 0.0001 0.0001 0.0020 0.0001 0.0039 0.0039 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. C 2.9053 2. Si 3.0676 3. C 2.9053 4. C 2.9053 5. C 2.9053 6. H 0.7680 7. H 0.7680 8. H 0.7680 9. H 0.7680 10. H 0.7680 11. H 0.7680 12. H 0.7680 13. H 0.7680 14. H 0.7680 15. H 0.7680 16. H 0.7680 17. H 0.7680 MO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.4017 -0.1009 -0.0045 -0.0918 1.3279 1.2699 -0.5836 -0.0158 2. Si 0.4017 0.0000 0.4808 -1.0839 0.3728 0.1109 0.0717 -0.0350 0.1109 3. C -0.1009 0.4808 0.0000 0.0031 -0.0982 -0.0158 -0.0166 0.0172 1.3279 4. C -0.0045 -1.0839 0.0031 0.0000 -0.0076 0.0646 0.0631 -0.0768 0.0615 5. C -0.0918 0.3728 -0.0982 -0.0076 0.0000 -0.0194 -0.0121 0.0129 -0.0162 6. H 1.3279 0.1109 -0.0158 0.0646 -0.0194 0.0000 0.0391 0.0391 0.0053 7. H 1.2699 0.0717 -0.0166 0.0631 -0.0121 0.0391 0.0000 0.0391 0.0028 8. H -0.5836 -0.0350 0.0172 -0.0768 0.0129 0.0391 0.0391 0.0000 0.0028 9. H -0.0158 0.1109 1.3279 0.0615 -0.0162 0.0053 0.0028 0.0028 0.0000 10. H 0.0161 -0.0637 -0.6261 -0.0741 0.0149 0.0028 0.0054 -0.0086 0.0391 11. H -0.0155 0.1004 1.3124 0.0611 -0.0148 0.0028 -0.0086 0.0054 0.0391 12. H 0.0169 -0.0309 0.0075 -0.0351 0.0118 0.0028 0.0028 0.0053 -0.0086 13. H 0.0111 -0.0204 0.0080 -0.0195 0.0159 0.0054 -0.0086 0.0028 0.0054 14. H 0.0096 -0.0596 0.0196 -0.0776 0.0107 -0.0086 0.0054 0.0028 0.0028 15. H -0.0121 0.0717 -0.0178 0.0642 1.2699 0.0028 0.0053 0.0028 -0.0086 16. H -0.0198 0.1004 -0.0148 0.0654 1.3124 -0.0086 0.0028 0.0054 0.0028 17. H 0.0133 -0.0245 0.0165 -0.0778 -0.5681 0.0054 0.0028 -0.0086 0.0054 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0161 -0.0155 0.0169 0.0111 0.0096 -0.0121 -0.0198 0.0133 2. Si -0.0637 0.1004 -0.0309 -0.0204 -0.0596 0.0717 0.1004 -0.0245 3. C -0.6261 1.3124 0.0075 0.0080 0.0196 -0.0178 -0.0148 0.0165 4. C -0.0741 0.0611 -0.0351 -0.0195 -0.0776 0.0642 0.0654 -0.0778 5. C 0.0149 -0.0148 0.0118 0.0159 0.0107 1.2699 1.3124 -0.5681 6. H 0.0028 0.0028 0.0028 0.0054 -0.0086 0.0028 -0.0086 0.0054 7. H 0.0054 -0.0086 0.0028 -0.0086 0.0054 0.0053 0.0028 0.0028 8. H -0.0086 0.0054 0.0053 0.0028 0.0028 0.0028 0.0054 -0.0086 9. H 0.0391 0.0391 -0.0086 0.0054 0.0028 -0.0086 0.0028 0.0054 10. H 0.0000 0.0391 0.0028 0.0028 0.0053 0.0054 0.0028 -0.0086 11. H 0.0391 0.0000 0.0054 -0.0086 0.0028 0.0028 0.0053 0.0028 12. H 0.0028 0.0054 0.0000 0.0391 0.0391 -0.0086 0.0054 0.0028 13. H 0.0028 -0.0086 0.0391 0.0000 0.0391 0.0028 0.0028 0.0053 14. H 0.0053 0.0028 0.0391 0.0391 0.0000 0.0054 -0.0086 0.0028 15. H 0.0054 0.0028 -0.0086 0.0028 0.0054 0.0000 0.0391 0.0391 16. H 0.0028 0.0053 0.0054 0.0028 -0.0086 0.0391 0.0000 0.0391 17. H -0.0086 0.0028 0.0028 0.0053 0.0028 0.0391 0.0391 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. C 2.2226 2. Si 0.5033 3. C 2.3028 4. C -1.0738 5. C 2.1933 6. H 1.5567 7. H 1.4643 8. H -0.5769 9. H 1.5567 10. H -0.6445 11. H 1.5319 12. H 0.0587 13. H 0.0834 14. H -0.0089 15. H 1.4643 16. H 1.5319 17. H -0.5522 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.79238 0.20762 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on Si 2 Lowest Lewis occupancy : 1.97624 e Highest Rydberg occupancy : 0.03284 e -------------------------------------------------------- Core 17.99648 ( 99.980% of 18) Valence Lewis 31.79590 ( 99.362% of 32) ================== ============================ Total Lewis 49.79238 ( 99.585% of 50) ----------------------------------------------------- Valence non-Lewis 0.17782 ( 0.356% of 50) Rydberg non-Lewis 0.02979 ( 0.060% of 50) ================== ============================ Total non-Lewis 0.20762 ( 0.415% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids ------------------------------------------------------------------------------- 1. (1.97624) BD ( 1) C 1-Si 2 ( 73.58%) 0.8578* C 1 s( 29.85%)p 2.35( 70.10%)d 0.00( 0.05%) 0.0002 0.5459 -0.0212 0.0009 0.4830 -0.0208 -0.4830 0.0208 -0.4830 0.0208 -0.0129 -0.0129 0.0129 0.0000 0.0000 ( 26.42%) 0.5140*Si 2 s( 25.00%)p 2.96( 73.92%)d 0.04( 1.08%) 0.0000 -0.0001 0.5000 -0.0002 0.0000 0.0001 -0.4964 0.0003 -0.0001 0.4964 -0.0003 -0.0001 0.4964 -0.0003 -0.0599 -0.0599 0.0599 0.0000 0.0000 2. (1.99091) BD ( 1) C 1- H 6 ( 62.36%) 0.7897* C 1 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 0.4831 0.0103 -0.0003 0.1510 -0.0053 -0.1510 0.0053 0.8484 0.0158 -0.0020 0.0087 -0.0087 0.0000 0.0257 ( 37.64%) 0.6135* H 6 s(100.00%) 1.0000 -0.0004 3. (1.99091) BD ( 1) C 1- H 7 ( 62.36%) 0.7897* C 1 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 0.4831 0.0103 -0.0003 0.1510 -0.0053 0.8484 0.0158 -0.1510 0.0053 0.0087 -0.0020 -0.0087 -0.0223 -0.0129 ( 37.64%) 0.6135* H 7 s(100.00%) 1.0000 -0.0004 4. (1.99091) BD ( 1) C 1- H 8 ( 62.36%) 0.7897* C 1 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 -0.4831 -0.0103 0.0003 0.8484 0.0158 0.1510 -0.0053 0.1510 -0.0053 -0.0087 -0.0087 -0.0020 -0.0223 0.0129 ( 37.64%) 0.6135* H 8 s(100.00%) -1.0000 0.0004 5. (1.97624) BD ( 1)Si 2- C 3 ( 26.42%) 0.5140*Si 2 s( 25.00%)p 2.96( 73.92%)d 0.04( 1.08%) 0.0000 -0.0001 0.5000 -0.0002 0.0000 -0.0001 0.4964 -0.0003 0.0001 -0.4964 0.0003 -0.0001 0.4964 -0.0003 -0.0599 0.0599 -0.0599 0.0000 0.0000 ( 73.58%) 0.8578* C 3 s( 29.85%)p 2.35( 70.10%)d 0.00( 0.05%) 0.0002 0.5459 -0.0212 0.0009 -0.4830 0.0208 0.4830 -0.0208 -0.4830 0.0208 -0.0129 0.0129 -0.0129 0.0000 0.0000 6. (1.97624) BD ( 1)Si 2- C 4 ( 26.42%) 0.5140*Si 2 s( 25.00%)p 2.96( 73.92%)d 0.04( 1.08%) 0.0000 -0.0001 0.5000 -0.0002 0.0000 0.0001 -0.4964 0.0003 0.0001 -0.4964 0.0003 0.0001 -0.4964 0.0003 0.0599 0.0599 0.0599 0.0000 0.0000 ( 73.58%) 0.8578* C 4 s( 29.85%)p 2.35( 70.10%)d 0.00( 0.05%) 0.0002 0.5459 -0.0212 0.0009 0.4830 -0.0208 0.4830 -0.0208 0.4830 -0.0208 0.0129 0.0129 0.0129 0.0000 0.0000 7. (1.97624) BD ( 1)Si 2- C 5 ( 26.42%) 0.5140*Si 2 s( 25.00%)p 2.96( 73.92%)d 0.04( 1.08%) 0.0000 -0.0001 0.5000 -0.0002 0.0000 -0.0001 0.4964 -0.0003 -0.0001 0.4964 -0.0003 0.0001 -0.4964 0.0003 0.0599 -0.0599 -0.0599 0.0000 0.0000 ( 73.58%) 0.8578* C 5 s( 29.85%)p 2.35( 70.10%)d 0.00( 0.05%) 0.0002 0.5459 -0.0212 0.0009 -0.4830 0.0208 -0.4830 0.0208 0.4830 -0.0208 0.0129 -0.0129 -0.0129 0.0000 0.0000 8. (1.99091) BD ( 1) C 3- H 9 ( 62.36%) 0.7897* C 3 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 0.4831 0.0103 -0.0003 -0.1510 0.0053 0.1510 -0.0053 0.8484 0.0158 -0.0020 -0.0087 0.0087 0.0000 0.0257 ( 37.64%) 0.6135* H 9 s(100.00%) 1.0000 -0.0004 9. (1.99091) BD ( 1) C 3- H10 ( 62.36%) 0.7897* C 3 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 -0.4831 -0.0103 0.0003 0.1510 -0.0053 0.8484 0.0158 0.1510 -0.0053 -0.0087 -0.0020 -0.0087 0.0223 0.0129 ( 37.64%) 0.6135* H10 s(100.00%) -1.0000 0.0004 10. (1.99091) BD ( 1) C 3- H11 ( 62.36%) 0.7897* C 3 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 0.4831 0.0103 -0.0003 0.8484 0.0158 0.1510 -0.0053 -0.1510 0.0053 0.0087 -0.0087 -0.0020 0.0223 -0.0129 ( 37.64%) 0.6135* H11 s(100.00%) 1.0000 -0.0004 11. (1.99091) BD ( 1) C 4- H12 ( 62.36%) 0.7897* C 4 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 -0.4831 -0.0103 0.0003 0.8484 0.0158 -0.1510 0.0053 -0.1510 0.0053 0.0087 0.0087 -0.0020 -0.0223 0.0129 ( 37.64%) 0.6135* H12 s(100.00%) -1.0000 0.0004 12. (1.99091) BD ( 1) C 4- H13 ( 62.36%) 0.7897* C 4 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 -0.4831 -0.0103 0.0003 -0.1510 0.0053 -0.1510 0.0053 0.8484 0.0158 -0.0020 0.0087 0.0087 0.0000 -0.0257 ( 37.64%) 0.6135* H13 s(100.00%) -1.0000 0.0004 13. (1.99091) BD ( 1) C 4- H14 ( 62.36%) 0.7897* C 4 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 -0.4831 -0.0103 0.0003 -0.1510 0.0053 0.8484 0.0158 -0.1510 0.0053 0.0087 -0.0020 0.0087 0.0223 0.0129 ( 37.64%) 0.6135* H14 s(100.00%) -1.0000 0.0004 14. (1.99091) BD ( 1) C 5- H15 ( 62.36%) 0.7897* C 5 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 0.4831 0.0103 -0.0003 -0.1510 0.0053 0.8484 0.0158 0.1510 -0.0053 -0.0087 -0.0020 0.0087 -0.0223 -0.0129 ( 37.64%) 0.6135* H15 s(100.00%) 1.0000 -0.0004 15. (1.99091) BD ( 1) C 5- H16 ( 62.36%) 0.7897* C 5 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 0.4831 0.0103 -0.0003 0.8484 0.0158 -0.1510 0.0053 0.1510 -0.0053 -0.0087 0.0087 -0.0020 0.0223 -0.0129 ( 37.64%) 0.6135* H16 s(100.00%) 1.0000 -0.0004 16. (1.99091) BD ( 1) C 5- H17 ( 62.36%) 0.7897* C 5 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 -0.4831 -0.0103 0.0003 0.1510 -0.0053 0.1510 -0.0053 0.8484 0.0158 -0.0020 -0.0087 -0.0087 0.0000 -0.0257 ( 37.64%) 0.6135* H17 s(100.00%) -1.0000 0.0004 17. (1.99952) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 1)Si 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99896) CR ( 2)Si 2 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99982) CR ( 3)Si 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99982) CR ( 4)Si 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99982) CR ( 5)Si 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99952) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99952) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99952) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00052) RY*( 1) C 1 s( 0.00%)p 1.00( 96.66%)d 0.03( 3.34%) 0.0000 0.0002 0.0028 0.0016 0.0042 -0.6943 0.0041 -0.6960 -0.0001 -0.0051 0.0012 0.0539 0.0544 -0.1661 0.0022 27. (0.00052) RY*( 2) C 1 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 0.0000 0.0002 0.0037 0.0020 0.0025 -0.3957 -0.0026 0.4012 0.0048 -0.8061 0.0628 -0.0323 0.0298 -0.0004 0.1636 28. (0.00046) RY*( 3) C 1 s( 42.32%)p 1.36( 57.51%)d 0.00( 0.17%) 0.0000 0.0297 0.6448 0.0810 0.0164 0.4435 -0.0164 -0.4368 -0.0165 -0.4322 -0.0247 -0.0231 0.0242 0.0017 -0.0011 29. (0.00008) RY*( 4) C 1 s( 51.09%)p 0.67( 34.33%)d 0.29( 14.58%) 30. (0.00005) RY*( 5) C 1 s( 0.01%)p 1.00( 3.30%)d29.30( 96.70%) 31. (0.00005) RY*( 6) C 1 s( 0.01%)p 1.00( 3.23%)d29.98( 96.77%) 32. (0.00001) RY*( 7) C 1 s( 2.25%)p 1.09( 2.46%)d42.44( 95.30%) 33. (0.00001) RY*( 8) C 1 s( 3.20%)p 1.09( 3.49%)d29.20( 93.32%) 34. (0.00000) RY*( 9) C 1 s( 99.48%)p 0.01( 0.51%)d 0.00( 0.01%) 35. (0.00001) RY*(10) C 1 s( 1.75%)p 1.14( 1.99%)d55.06( 96.26%) 36. (0.00237) RY*( 1)Si 2 s( 0.00%)p 1.00( 4.38%)d21.84( 95.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1181 0.1727 0.9779 0.0000 0.0000 0.0000 0.0000 37. (0.00237) RY*( 2)Si 2 s( 0.00%)p 1.00( 4.38%)d21.84( 95.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1181 0.1727 0.0000 0.0000 0.0000 0.0000 0.9779 0.0000 0.0000 0.0000 38. (0.00237) RY*( 3)Si 2 s( 0.00%)p 1.00( 4.38%)d21.84( 95.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1181 0.1727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9779 0.0000 0.0000 39. (0.00225) RY*( 4)Si 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 40. (0.00225) RY*( 5)Si 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 41. (0.00083) RY*( 6)Si 2 s(100.00%) 0.0000 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (0.00049) RY*( 7)Si 2 s( 0.00%)p 1.00( 97.06%)d 0.03( 2.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.9850 -0.1715 0.0000 0.0000 0.0000 0.0000 43. (0.00049) RY*( 8)Si 2 s( 0.00%)p 1.00( 97.06%)d 0.03( 2.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.9850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1715 0.0000 0.0000 44. (0.00049) RY*( 9)Si 2 s( 0.00%)p 1.00( 97.06%)d 0.03( 2.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.9850 0.0000 0.0000 0.0000 0.0000 -0.1715 0.0000 0.0000 0.0000 45. (0.00000) RY*(10)Si 2 s(100.00%) 46. (0.00052) RY*( 1) C 3 s( 0.00%)p 1.00( 96.66%)d 0.03( 3.34%) 0.0000 0.0002 0.0028 0.0016 -0.0042 0.6943 -0.0041 0.6960 -0.0001 -0.0051 0.0012 -0.0539 -0.0544 -0.1661 0.0022 47. (0.00052) RY*( 2) C 3 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 0.0000 0.0002 0.0037 0.0020 -0.0025 0.3957 0.0026 -0.4011 0.0048 -0.8061 0.0628 0.0323 -0.0298 -0.0004 0.1636 48. (0.00046) RY*( 3) C 3 s( 42.32%)p 1.36( 57.51%)d 0.00( 0.17%) 0.0000 0.0297 0.6448 0.0810 -0.0164 -0.4435 0.0164 0.4368 -0.0165 -0.4322 -0.0247 0.0231 -0.0242 0.0017 -0.0011 49. (0.00008) RY*( 4) C 3 s( 51.09%)p 0.67( 34.33%)d 0.29( 14.58%) 50. (0.00005) RY*( 5) C 3 s( 0.01%)p 1.00( 3.30%)d29.30( 96.70%) 51. (0.00005) RY*( 6) C 3 s( 0.01%)p 1.00( 3.23%)d29.98( 96.77%) 52. (0.00001) RY*( 7) C 3 s( 2.25%)p 1.09( 2.46%)d42.44( 95.30%) 53. (0.00001) RY*( 8) C 3 s( 3.20%)p 1.09( 3.49%)d29.20( 93.32%) 54. (0.00000) RY*( 9) C 3 s( 99.48%)p 0.01( 0.51%)d 0.00( 0.01%) 55. (0.00001) RY*(10) C 3 s( 1.75%)p 1.14( 1.99%)d55.06( 96.26%) 56. (0.00052) RY*( 1) C 4 s( 0.00%)p 1.00( 96.66%)d 0.03( 3.34%) 0.0000 0.0002 0.0028 0.0016 0.0042 -0.6943 -0.0041 0.6960 0.0001 0.0051 -0.0012 -0.0539 0.0544 -0.1661 0.0022 57. (0.00052) RY*( 2) C 4 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 0.0000 0.0002 0.0037 0.0020 0.0025 -0.3957 0.0026 -0.4011 -0.0048 0.8061 -0.0628 0.0323 0.0298 -0.0004 0.1636 58. (0.00046) RY*( 3) C 4 s( 42.32%)p 1.36( 57.51%)d 0.00( 0.17%) 0.0000 0.0297 0.6448 0.0810 0.0164 0.4435 0.0164 0.4368 0.0165 0.4322 0.0247 0.0231 0.0242 0.0017 -0.0011 59. (0.00008) RY*( 4) C 4 s( 51.09%)p 0.67( 34.33%)d 0.29( 14.58%) 60. (0.00005) RY*( 5) C 4 s( 0.01%)p 1.00( 3.30%)d29.30( 96.70%) 61. (0.00005) RY*( 6) C 4 s( 0.01%)p 1.00( 3.23%)d29.98( 96.77%) 62. (0.00001) RY*( 7) C 4 s( 2.25%)p 1.09( 2.46%)d42.44( 95.30%) 63. (0.00001) RY*( 8) C 4 s( 3.20%)p 1.09( 3.49%)d29.20( 93.32%) 64. (0.00000) RY*( 9) C 4 s( 99.48%)p 0.01( 0.51%)d 0.00( 0.01%) 65. (0.00001) RY*(10) C 4 s( 1.75%)p 1.14( 1.99%)d55.06( 96.26%) 66. (0.00052) RY*( 1) C 5 s( 0.00%)p 1.00( 96.66%)d 0.03( 3.34%) 0.0000 0.0002 0.0028 0.0016 -0.0042 0.6943 0.0041 -0.6960 0.0001 0.0051 -0.0012 0.0539 -0.0544 -0.1661 0.0022 67. (0.00052) RY*( 2) C 5 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 0.0000 0.0002 0.0037 0.0020 -0.0025 0.3957 -0.0026 0.4011 -0.0048 0.8061 -0.0628 -0.0323 -0.0298 -0.0004 0.1636 68. (0.00046) RY*( 3) C 5 s( 42.32%)p 1.36( 57.51%)d 0.00( 0.17%) 0.0000 0.0297 0.6448 0.0810 -0.0164 -0.4435 -0.0164 -0.4368 0.0165 0.4322 0.0247 -0.0231 -0.0242 0.0017 -0.0011 69. (0.00008) RY*( 4) C 5 s( 51.09%)p 0.67( 34.33%)d 0.29( 14.58%) 70. (0.00005) RY*( 5) C 5 s( 0.01%)p 1.00( 3.30%)d29.30( 96.70%) 71. (0.00005) RY*( 6) C 5 s( 0.01%)p 1.00( 3.23%)d29.98( 96.77%) 72. (0.00001) RY*( 7) C 5 s( 2.25%)p 1.09( 2.46%)d42.44( 95.30%) 73. (0.00001) RY*( 8) C 5 s( 3.20%)p 1.09( 3.49%)d29.20( 93.32%) 74. (0.00000) RY*( 9) C 5 s( 99.48%)p 0.01( 0.51%)d 0.00( 0.01%) 75. (0.00001) RY*(10) C 5 s( 1.75%)p 1.14( 1.99%)d55.06( 96.26%) 76. (0.00075) RY*( 1) H 6 s(100.00%) 0.0004 1.0000 77. (0.00075) RY*( 1) H 7 s(100.00%) 0.0004 1.0000 78. (0.00075) RY*( 1) H 8 s(100.00%) 0.0004 1.0000 79. (0.00075) RY*( 1) H 9 s(100.00%) 0.0004 1.0000 80. (0.00075) RY*( 1) H10 s(100.00%) 0.0004 1.0000 81. (0.00075) RY*( 1) H11 s(100.00%) 0.0004 1.0000 82. (0.00075) RY*( 1) H12 s(100.00%) 0.0004 1.0000 83. (0.00075) RY*( 1) H13 s(100.00%) 0.0004 1.0000 84. (0.00075) RY*( 1) H14 s(100.00%) 0.0004 1.0000 85. (0.00075) RY*( 1) H15 s(100.00%) 0.0004 1.0000 86. (0.00075) RY*( 1) H16 s(100.00%) 0.0004 1.0000 87. (0.00075) RY*( 1) H17 s(100.00%) 0.0004 1.0000 88. (0.03284) BD*( 1) C 1-Si 2 ( 26.42%) 0.5140* C 1 s( 29.85%)p 2.35( 70.10%)d 0.00( 0.05%) -0.0002 -0.5459 0.0212 -0.0009 -0.4830 0.0208 0.4830 -0.0208 0.4830 -0.0208 0.0129 0.0129 -0.0129 0.0000 0.0000 ( 73.58%) -0.8578*Si 2 s( 25.00%)p 2.96( 73.92%)d 0.04( 1.08%) 0.0000 0.0001 -0.5000 0.0002 0.0000 -0.0001 0.4964 -0.0003 0.0001 -0.4964 0.0003 0.0001 -0.4964 0.0003 0.0599 0.0599 -0.0599 0.0000 0.0000 89. (0.00387) BD*( 1) C 1- H 6 ( 37.64%) 0.6135* C 1 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 -0.4831 -0.0103 0.0003 -0.1510 0.0053 0.1510 -0.0053 -0.8484 -0.0158 0.0020 -0.0087 0.0087 0.0000 -0.0257 ( 62.36%) -0.7897* H 6 s(100.00%) -1.0000 0.0004 90. (0.00387) BD*( 1) C 1- H 7 ( 37.64%) 0.6135* C 1 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 -0.4831 -0.0103 0.0003 -0.1510 0.0053 -0.8484 -0.0158 0.1510 -0.0053 -0.0087 0.0020 0.0087 0.0223 0.0129 ( 62.36%) -0.7897* H 7 s(100.00%) -1.0000 0.0004 91. (0.00387) BD*( 1) C 1- H 8 ( 37.64%) 0.6135* C 1 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 0.4831 0.0103 -0.0003 -0.8484 -0.0158 -0.1510 0.0053 -0.1510 0.0053 0.0087 0.0087 0.0020 0.0223 -0.0129 ( 62.36%) -0.7897* H 8 s(100.00%) 1.0000 -0.0004 92. (0.03284) BD*( 1)Si 2- C 3 ( 73.58%) 0.8578*Si 2 s( 25.00%)p 2.96( 73.92%)d 0.04( 1.08%) 0.0000 -0.0001 0.5000 -0.0002 0.0000 -0.0001 0.4964 -0.0003 0.0001 -0.4964 0.0003 -0.0001 0.4964 -0.0003 -0.0599 0.0599 -0.0599 0.0000 0.0000 ( 26.42%) -0.5140* C 3 s( 29.85%)p 2.35( 70.10%)d 0.00( 0.05%) 0.0002 0.5459 -0.0212 0.0009 -0.4830 0.0208 0.4830 -0.0208 -0.4830 0.0208 -0.0129 0.0129 -0.0129 0.0000 0.0000 93. (0.03284) BD*( 1)Si 2- C 4 ( 73.58%) 0.8578*Si 2 s( 25.00%)p 2.96( 73.92%)d 0.04( 1.08%) 0.0000 -0.0001 0.5000 -0.0002 0.0000 0.0001 -0.4964 0.0003 0.0001 -0.4964 0.0003 0.0001 -0.4964 0.0003 0.0599 0.0599 0.0599 0.0000 0.0000 ( 26.42%) -0.5140* C 4 s( 29.85%)p 2.35( 70.10%)d 0.00( 0.05%) 0.0002 0.5459 -0.0212 0.0009 0.4830 -0.0208 0.4830 -0.0208 0.4830 -0.0208 0.0129 0.0129 0.0129 0.0000 0.0000 94. (0.03284) BD*( 1)Si 2- C 5 ( 73.58%) 0.8578*Si 2 s( 25.00%)p 2.96( 73.92%)d 0.04( 1.08%) 0.0000 -0.0001 0.5000 -0.0002 0.0000 -0.0001 0.4964 -0.0003 -0.0001 0.4964 -0.0003 0.0001 -0.4964 0.0003 0.0599 -0.0599 -0.0599 0.0000 0.0000 ( 26.42%) -0.5140* C 5 s( 29.85%)p 2.35( 70.10%)d 0.00( 0.05%) 0.0002 0.5459 -0.0212 0.0009 -0.4830 0.0208 -0.4830 0.0208 0.4830 -0.0208 0.0129 -0.0129 -0.0129 0.0000 0.0000 95. (0.00387) BD*( 1) C 3- H 9 ( 37.64%) 0.6135* C 3 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 -0.4831 -0.0103 0.0003 0.1510 -0.0053 -0.1510 0.0053 -0.8484 -0.0158 0.0020 0.0087 -0.0087 0.0000 -0.0257 ( 62.36%) -0.7897* H 9 s(100.00%) -1.0000 0.0004 96. (0.00387) BD*( 1) C 3- H10 ( 37.64%) 0.6135* C 3 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 0.4831 0.0103 -0.0003 -0.1510 0.0053 -0.8484 -0.0158 -0.1510 0.0053 0.0087 0.0020 0.0087 -0.0223 -0.0129 ( 62.36%) -0.7897* H10 s(100.00%) 1.0000 -0.0004 97. (0.00387) BD*( 1) C 3- H11 ( 37.64%) 0.6135* C 3 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 -0.4831 -0.0103 0.0003 -0.8484 -0.0158 -0.1510 0.0053 0.1510 -0.0053 -0.0087 0.0087 0.0020 -0.0223 0.0129 ( 62.36%) -0.7897* H11 s(100.00%) -1.0000 0.0004 98. (0.00387) BD*( 1) C 4- H12 ( 37.64%) 0.6135* C 4 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 0.4831 0.0103 -0.0003 -0.8484 -0.0158 0.1510 -0.0053 0.1510 -0.0053 -0.0087 -0.0087 0.0020 0.0223 -0.0129 ( 62.36%) -0.7897* H12 s(100.00%) 1.0000 -0.0004 99. (0.00387) BD*( 1) C 4- H13 ( 37.64%) 0.6135* C 4 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 0.4831 0.0103 -0.0003 0.1510 -0.0053 0.1510 -0.0053 -0.8484 -0.0158 0.0020 -0.0087 -0.0087 0.0000 0.0257 ( 62.36%) -0.7897* H13 s(100.00%) 1.0000 -0.0004 100. (0.00387) BD*( 1) C 4- H14 ( 37.64%) 0.6135* C 4 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 0.4831 0.0103 -0.0003 0.1510 -0.0053 -0.8484 -0.0158 0.1510 -0.0053 -0.0087 0.0020 -0.0087 -0.0223 -0.0129 ( 62.36%) -0.7897* H14 s(100.00%) 1.0000 -0.0004 101. (0.00387) BD*( 1) C 5- H15 ( 37.64%) 0.6135* C 5 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 -0.4831 -0.0103 0.0003 0.1510 -0.0053 -0.8484 -0.0158 -0.1510 0.0053 0.0087 0.0020 -0.0087 0.0223 0.0129 ( 62.36%) -0.7897* H15 s(100.00%) -1.0000 0.0004 102. (0.00387) BD*( 1) C 5- H16 ( 37.64%) 0.6135* C 5 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 -0.4831 -0.0103 0.0003 -0.8484 -0.0158 0.1510 -0.0053 -0.1510 0.0053 0.0087 -0.0087 0.0020 -0.0223 0.0129 ( 62.36%) -0.7897* H16 s(100.00%) -1.0000 0.0004 103. (0.00387) BD*( 1) C 5- H17 ( 37.64%) 0.6135* C 5 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0000 0.4831 0.0103 -0.0003 -0.1510 0.0053 -0.1510 0.0053 -0.8484 -0.0158 0.0020 0.0087 0.0087 0.0000 0.0257 ( 62.36%) -0.7897* H17 s(100.00%) 1.0000 -0.0004 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =============================================================================== within unit 1 1. BD ( 1) C 1-Si 2 / 89. BD*( 1) C 1- H 6 1.08 0.93 0.028 1. BD ( 1) C 1-Si 2 / 90. BD*( 1) C 1- H 7 1.08 0.93 0.028 1. BD ( 1) C 1-Si 2 / 91. BD*( 1) C 1- H 8 1.08 0.93 0.028 1. BD ( 1) C 1-Si 2 / 92. BD*( 1)Si 2- C 3 2.33 0.73 0.037 1. BD ( 1) C 1-Si 2 / 93. BD*( 1)Si 2- C 4 2.33 0.73 0.037 1. BD ( 1) C 1-Si 2 / 94. BD*( 1)Si 2- C 5 2.33 0.73 0.037 2. BD ( 1) C 1- H 6 / 92. BD*( 1)Si 2- C 3 0.71 0.74 0.021 3. BD ( 1) C 1- H 7 / 94. BD*( 1)Si 2- C 5 0.71 0.74 0.021 4. BD ( 1) C 1- H 8 / 93. BD*( 1)Si 2- C 4 0.71 0.74 0.021 5. BD ( 1)Si 2- C 3 / 88. BD*( 1) C 1-Si 2 2.33 0.73 0.037 5. BD ( 1)Si 2- C 3 / 93. BD*( 1)Si 2- C 4 2.33 0.73 0.037 5. BD ( 1)Si 2- C 3 / 94. BD*( 1)Si 2- C 5 2.33 0.73 0.037 5. BD ( 1)Si 2- C 3 / 95. BD*( 1) C 3- H 9 1.08 0.93 0.028 5. BD ( 1)Si 2- C 3 / 96. BD*( 1) C 3- H10 1.08 0.93 0.028 5. BD ( 1)Si 2- C 3 / 97. BD*( 1) C 3- H11 1.08 0.93 0.028 6. BD ( 1)Si 2- C 4 / 88. BD*( 1) C 1-Si 2 2.33 0.73 0.037 6. BD ( 1)Si 2- C 4 / 92. BD*( 1)Si 2- C 3 2.33 0.73 0.037 6. BD ( 1)Si 2- C 4 / 94. BD*( 1)Si 2- C 5 2.33 0.73 0.037 6. BD ( 1)Si 2- C 4 / 98. BD*( 1) C 4- H12 1.08 0.93 0.028 6. BD ( 1)Si 2- C 4 / 99. BD*( 1) C 4- H13 1.08 0.93 0.028 6. BD ( 1)Si 2- C 4 /100. BD*( 1) C 4- H14 1.08 0.93 0.028 7. BD ( 1)Si 2- C 5 / 88. BD*( 1) C 1-Si 2 2.33 0.73 0.037 7. BD ( 1)Si 2- C 5 / 92. BD*( 1)Si 2- C 3 2.33 0.73 0.037 7. BD ( 1)Si 2- C 5 / 93. BD*( 1)Si 2- C 4 2.33 0.73 0.037 7. BD ( 1)Si 2- C 5 /101. BD*( 1) C 5- H15 1.08 0.93 0.028 7. BD ( 1)Si 2- C 5 /102. BD*( 1) C 5- H16 1.08 0.93 0.028 7. BD ( 1)Si 2- C 5 /103. BD*( 1) C 5- H17 1.08 0.93 0.028 8. BD ( 1) C 3- H 9 / 88. BD*( 1) C 1-Si 2 0.71 0.74 0.021 9. BD ( 1) C 3- H10 / 93. BD*( 1)Si 2- C 4 0.71 0.74 0.021 10. BD ( 1) C 3- H11 / 94. BD*( 1)Si 2- C 5 0.71 0.74 0.021 11. BD ( 1) C 4- H12 / 88. BD*( 1) C 1-Si 2 0.71 0.74 0.021 12. BD ( 1) C 4- H13 / 94. BD*( 1)Si 2- C 5 0.71 0.74 0.021 13. BD ( 1) C 4- H14 / 92. BD*( 1)Si 2- C 3 0.71 0.74 0.021 14. BD ( 1) C 5- H15 / 88. BD*( 1) C 1-Si 2 0.71 0.74 0.021 15. BD ( 1) C 5- H16 / 92. BD*( 1)Si 2- C 3 0.71 0.74 0.021 16. BD ( 1) C 5- H17 / 93. BD*( 1)Si 2- C 4 0.71 0.74 0.021 19. CR ( 2)Si 2 / 88. BD*( 1) C 1-Si 2 0.72 6.17 0.060 19. CR ( 2)Si 2 / 92. BD*( 1)Si 2- C 3 0.72 6.17 0.060 19. CR ( 2)Si 2 / 93. BD*( 1)Si 2- C 4 0.72 6.17 0.060 19. CR ( 2)Si 2 / 94. BD*( 1)Si 2- C 5 0.72 6.17 0.060 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H12Si) 1. BD ( 1) C 1-Si 2 1.97624 -0.46743 92(g),93(g),94(g),89(g) 90(g),91(g) 2. BD ( 1) C 1- H 6 1.99091 -0.48406 92(v) 3. BD ( 1) C 1- H 7 1.99091 -0.48406 94(v) 4. BD ( 1) C 1- H 8 1.99091 -0.48406 93(v) 5. BD ( 1)Si 2- C 3 1.97624 -0.46743 88(g),93(g),94(g),95(g) 96(g),97(g) 6. BD ( 1)Si 2- C 4 1.97624 -0.46743 88(g),92(g),94(g),98(g) 99(g),100(g) 7. BD ( 1)Si 2- C 5 1.97624 -0.46743 88(g),92(g),93(g),101(g) 102(g),103(g) 8. BD ( 1) C 3- H 9 1.99091 -0.48406 88(v) 9. BD ( 1) C 3- H10 1.99091 -0.48406 93(v) 10. BD ( 1) C 3- H11 1.99091 -0.48406 94(v) 11. BD ( 1) C 4- H12 1.99091 -0.48406 88(v) 12. BD ( 1) C 4- H13 1.99091 -0.48406 94(v) 13. BD ( 1) C 4- H14 1.99091 -0.48406 92(v) 14. BD ( 1) C 5- H15 1.99091 -0.48406 88(v) 15. BD ( 1) C 5- H16 1.99091 -0.48406 92(v) 16. BD ( 1) C 5- H17 1.99091 -0.48406 93(v) 17. CR ( 1) C 1 1.99952 -10.03266 18. CR ( 1)Si 2 2.00000 -65.34290 19. CR ( 2)Si 2 1.99896 -5.90596 88(g),92(g),93(g),94(g) 20. CR ( 3)Si 2 1.99982 -3.61040 21. CR ( 4)Si 2 1.99982 -3.61040 22. CR ( 5)Si 2 1.99982 -3.61040 23. CR ( 1) C 3 1.99952 -10.03266 24. CR ( 1) C 4 1.99952 -10.03266 25. CR ( 1) C 5 1.99952 -10.03266 26. RY*( 1) C 1 0.00052 0.76130 27. RY*( 2) C 1 0.00052 0.75974 28. RY*( 3) C 1 0.00046 1.03002 29. RY*( 4) C 1 0.00008 1.28108 30. RY*( 5) C 1 0.00005 1.84900 31. RY*( 6) C 1 0.00005 1.84949 32. RY*( 7) C 1 0.00001 1.99005 33. RY*( 8) C 1 0.00001 1.97928 34. RY*( 9) C 1 0.00000 3.83734 35. RY*(10) C 1 0.00001 1.99377 36. RY*( 1)Si 2 0.00237 0.97124 37. RY*( 2)Si 2 0.00237 0.97124 38. RY*( 3)Si 2 0.00237 0.97124 39. RY*( 4)Si 2 0.00225 0.84588 40. RY*( 5)Si 2 0.00225 0.84588 41. RY*( 6)Si 2 0.00083 0.41546 42. RY*( 7)Si 2 0.00049 0.38797 43. RY*( 8)Si 2 0.00049 0.38797 44. RY*( 9)Si 2 0.00049 0.38797 45. RY*(10)Si 2 0.00000 3.03284 46. RY*( 1) C 3 0.00052 0.76130 47. RY*( 2) C 3 0.00052 0.75974 48. RY*( 3) C 3 0.00046 1.03002 49. RY*( 4) C 3 0.00008 1.28108 50. RY*( 5) C 3 0.00005 1.84900 51. RY*( 6) C 3 0.00005 1.84949 52. RY*( 7) C 3 0.00001 1.99005 53. RY*( 8) C 3 0.00001 1.97928 54. RY*( 9) C 3 0.00000 3.83734 55. RY*(10) C 3 0.00001 1.99377 56. RY*( 1) C 4 0.00052 0.76130 57. RY*( 2) C 4 0.00052 0.75974 58. RY*( 3) C 4 0.00046 1.03002 59. RY*( 4) C 4 0.00008 1.28108 60. RY*( 5) C 4 0.00005 1.84900 61. RY*( 6) C 4 0.00005 1.84949 62. RY*( 7) C 4 0.00001 1.99005 63. RY*( 8) C 4 0.00001 1.97928 64. RY*( 9) C 4 0.00000 3.83734 65. RY*(10) C 4 0.00001 1.99377 66. RY*( 1) C 5 0.00052 0.76130 67. RY*( 2) C 5 0.00052 0.75974 68. RY*( 3) C 5 0.00046 1.03002 69. RY*( 4) C 5 0.00008 1.28108 70. RY*( 5) C 5 0.00005 1.84900 71. RY*( 6) C 5 0.00005 1.84949 72. RY*( 7) C 5 0.00001 1.99005 73. RY*( 8) C 5 0.00001 1.97928 74. RY*( 9) C 5 0.00000 3.83734 75. RY*(10) C 5 0.00001 1.99377 76. RY*( 1) H 6 0.00075 0.69947 77. RY*( 1) H 7 0.00075 0.69947 78. RY*( 1) H 8 0.00075 0.69947 79. RY*( 1) H 9 0.00075 0.69947 80. RY*( 1) H10 0.00075 0.69947 81. RY*( 1) H11 0.00075 0.69947 82. RY*( 1) H12 0.00075 0.69947 83. RY*( 1) H13 0.00075 0.69947 84. RY*( 1) H14 0.00075 0.69947 85. RY*( 1) H15 0.00075 0.69947 86. RY*( 1) H16 0.00075 0.69947 87. RY*( 1) H17 0.00075 0.69947 88. BD*( 1) C 1-Si 2 0.03284 0.25981 89. BD*( 1) C 1- H 6 0.00387 0.45918 90. BD*( 1) C 1- H 7 0.00387 0.45918 91. BD*( 1) C 1- H 8 0.00387 0.45918 92. BD*( 1)Si 2- C 3 0.03284 0.25981 93. BD*( 1)Si 2- C 4 0.03284 0.25981 94. BD*( 1)Si 2- C 5 0.03284 0.25981 95. BD*( 1) C 3- H 9 0.00387 0.45918 96. BD*( 1) C 3- H10 0.00387 0.45918 97. BD*( 1) C 3- H11 0.00387 0.45918 98. BD*( 1) C 4- H12 0.00387 0.45918 99. BD*( 1) C 4- H13 0.00387 0.45918 100. BD*( 1) C 4- H14 0.00387 0.45918 101. BD*( 1) C 5- H15 0.00387 0.45918 102. BD*( 1) C 5- H16 0.00387 0.45918 103. BD*( 1) C 5- H17 0.00387 0.45918 ------------------------------- Total Lewis 49.79238 ( 99.5848%) Valence non-Lewis 0.17782 ( 0.3556%) Rydberg non-Lewis 0.02979 ( 0.0596%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 NATURAL LOCALIZED MOLECULAR ORBITAL (NLMO) ANALYSIS: Lowest Lewis occupancy : 1.97624 e Highest Rydberg occupancy : 0.03284 e Maximum off-diagonal element of DM in NLMO basis: 0.53060E-09 Hybridization/Polarization Analysis of NLMOs in NAO Basis: NLMO/Occupancy/Percent from Parent NBO/ Atomic Hybrid Contributions ------------------------------------------------------------------------------- 1. (2.00000) 98.8091% BD ( 1) C 1-Si 2 72.734% C 1 s( 28.00%)p 2.57( 71.95%)d 0.00( 0.05%) 26.582% Si 2 s( 37.39%)p 1.65( 61.72%)d 0.02( 0.89%) 0.123% C 3 s( 33.98%)p 1.92( 65.13%)d 0.03( 0.89%) 0.123% C 4 s( 34.09%)p 1.91( 65.02%)d 0.03( 0.89%) 0.123% C 5 s( 34.09%)p 1.91( 65.02%)d 0.03( 0.89%) 0.031% H 6 s(100.00%) 0.031% H 7 s(100.00%) 0.031% H 8 s(100.00%) 0.028% H 9 s(100.00%) 0.023% H10 s(100.00%) 0.023% H11 s(100.00%) 0.028% H12 s(100.00%) 0.023% H13 s(100.00%) 0.023% H14 s(100.00%) 0.028% H15 s(100.00%) 0.023% H16 s(100.00%) 0.023% H17 s(100.00%) 2. (2.00000) 99.5445% BD ( 1) C 1- H 6 62.097% C 1 s( 21.96%)p 3.55( 77.96%)d 0.00( 0.08%) 0.300% Si 2 s( 1.66%)p52.96( 88.04%)d 6.19( 10.30%) 0.037% C 3 s( 50.25%)p 0.94( 47.48%)d 0.05( 2.27%) 0.028% C 4 s( 40.43%)p 1.44( 58.33%)d 0.03( 1.24%) 0.028% C 5 s( 40.43%)p 1.44( 58.33%)d 0.03( 1.24%) 37.465% H 6 s(100.00%) 0.014% H 7 s(100.00%) 0.014% H 8 s(100.00%) 3. (2.00000) 99.5445% BD ( 1) C 1- H 7 62.097% C 1 s( 21.96%)p 3.55( 77.95%)d 0.00( 0.08%) 0.300% Si 2 s( 1.66%)p53.12( 88.06%)d 6.20( 10.28%) 0.028% C 3 s( 40.74%)p 1.42( 58.02%)d 0.03( 1.24%) 0.028% C 4 s( 40.79%)p 1.42( 57.97%)d 0.03( 1.24%) 0.037% C 5 s( 50.15%)p 0.95( 47.58%)d 0.05( 2.28%) 0.014% H 6 s(100.00%) 37.465% H 7 s(100.00%) 0.014% H 8 s(100.00%) 4. (2.00000) 99.5445% BD ( 1) C 1- H 8 62.097% C 1 s( 21.96%)p 3.55( 77.96%)d 0.00( 0.08%) 0.300% Si 2 s( 1.66%)p53.13( 88.06%)d 6.20( 10.28%) 0.028% C 3 s( 40.66%)p 1.43( 58.09%)d 0.03( 1.24%) 0.037% C 4 s( 50.14%)p 0.95( 47.58%)d 0.05( 2.28%) 0.028% C 5 s( 40.79%)p 1.42( 57.97%)d 0.03( 1.24%) 0.014% H 6 s(100.00%) 0.014% H 7 s(100.00%) 37.465% H 8 s(100.00%) 5. (2.00000) 98.8091% BD ( 1)Si 2- C 3 0.123% C 1 s( 33.98%)p 1.92( 65.13%)d 0.03( 0.89%) 26.582% Si 2 s( 37.39%)p 1.65( 61.72%)d 0.02( 0.89%) 72.734% C 3 s( 28.00%)p 2.57( 71.95%)d 0.00( 0.05%) 0.123% C 4 s( 34.09%)p 1.91( 65.02%)d 0.03( 0.89%) 0.123% C 5 s( 34.09%)p 1.91( 65.02%)d 0.03( 0.89%) 0.028% H 6 s(100.00%) 0.023% H 7 s(100.00%) 0.023% H 8 s(100.00%) 0.031% H 9 s(100.00%) 0.031% H10 s(100.00%) 0.031% H11 s(100.00%) 0.023% H12 s(100.00%) 0.023% H13 s(100.00%) 0.028% H14 s(100.00%) 0.023% H15 s(100.00%) 0.028% H16 s(100.00%) 0.023% H17 s(100.00%) 6. (2.00000) 98.8091% BD ( 1)Si 2- C 4 0.123% C 1 s( 34.09%)p 1.91( 65.02%)d 0.03( 0.89%) 26.582% Si 2 s( 37.39%)p 1.65( 61.72%)d 0.02( 0.89%) 0.123% C 3 s( 34.09%)p 1.91( 65.02%)d 0.03( 0.89%) 72.734% C 4 s( 28.00%)p 2.57( 71.95%)d 0.00( 0.05%) 0.123% C 5 s( 33.98%)p 1.92( 65.13%)d 0.03( 0.89%) 0.023% H 6 s(100.00%) 0.023% H 7 s(100.00%) 0.028% H 8 s(100.00%) 0.023% H 9 s(100.00%) 0.028% H10 s(100.00%) 0.023% H11 s(100.00%) 0.031% H12 s(100.00%) 0.031% H13 s(100.00%) 0.031% H14 s(100.00%) 0.023% H15 s(100.00%) 0.023% H16 s(100.00%) 0.028% H17 s(100.00%) 7. (2.00000) 98.8091% BD ( 1)Si 2- C 5 0.123% C 1 s( 34.09%)p 1.91( 65.02%)d 0.03( 0.89%) 26.582% Si 2 s( 37.39%)p 1.65( 61.72%)d 0.02( 0.89%) 0.123% C 3 s( 34.09%)p 1.91( 65.02%)d 0.03( 0.89%) 0.123% C 4 s( 33.98%)p 1.92( 65.13%)d 0.03( 0.89%) 72.734% C 5 s( 28.00%)p 2.57( 71.95%)d 0.00( 0.05%) 0.023% H 6 s(100.00%) 0.028% H 7 s(100.00%) 0.023% H 8 s(100.00%) 0.023% H 9 s(100.00%) 0.023% H10 s(100.00%) 0.028% H11 s(100.00%) 0.023% H12 s(100.00%) 0.028% H13 s(100.00%) 0.023% H14 s(100.00%) 0.031% H15 s(100.00%) 0.031% H16 s(100.00%) 0.031% H17 s(100.00%) 8. (2.00000) 99.5445% BD ( 1) C 3- H 9 0.037% C 1 s( 50.25%)p 0.94( 47.48%)d 0.05( 2.27%) 0.300% Si 2 s( 1.66%)p52.96( 88.04%)d 6.19( 10.30%) 62.097% C 3 s( 21.96%)p 3.55( 77.96%)d 0.00( 0.08%) 0.028% C 4 s( 40.43%)p 1.44( 58.33%)d 0.03( 1.24%) 0.028% C 5 s( 40.43%)p 1.44( 58.33%)d 0.03( 1.24%) 37.465% H 9 s(100.00%) 0.014% H10 s(100.00%) 0.014% H11 s(100.00%) 9. (2.00000) 99.5445% BD ( 1) C 3- H10 0.028% C 1 s( 40.74%)p 1.42( 58.02%)d 0.03( 1.24%) 0.300% Si 2 s( 1.66%)p53.12( 88.06%)d 6.20( 10.28%) 62.097% C 3 s( 21.96%)p 3.55( 77.95%)d 0.00( 0.08%) 0.037% C 4 s( 50.15%)p 0.95( 47.58%)d 0.05( 2.28%) 0.028% C 5 s( 40.79%)p 1.42( 57.97%)d 0.03( 1.24%) 0.014% H 9 s(100.00%) 37.465% H10 s(100.00%) 0.014% H11 s(100.00%) 10. (2.00000) 99.5445% BD ( 1) C 3- H11 0.028% C 1 s( 40.66%)p 1.43( 58.09%)d 0.03( 1.24%) 0.300% Si 2 s( 1.66%)p53.13( 88.06%)d 6.20( 10.28%) 62.097% C 3 s( 21.96%)p 3.55( 77.96%)d 0.00( 0.08%) 0.028% C 4 s( 40.79%)p 1.42( 57.97%)d 0.03( 1.24%) 0.037% C 5 s( 50.14%)p 0.95( 47.58%)d 0.05( 2.28%) 0.014% H 9 s(100.00%) 0.014% H10 s(100.00%) 37.465% H11 s(100.00%) 11. (2.00000) 99.5445% BD ( 1) C 4- H12 0.037% C 1 s( 50.14%)p 0.95( 47.58%)d 0.05( 2.28%) 0.300% Si 2 s( 1.66%)p53.13( 88.06%)d 6.20( 10.28%) 0.028% C 3 s( 40.79%)p 1.42( 57.97%)d 0.03( 1.24%) 62.097% C 4 s( 21.96%)p 3.55( 77.96%)d 0.00( 0.08%) 0.028% C 5 s( 40.66%)p 1.43( 58.09%)d 0.03( 1.24%) 37.465% H12 s(100.00%) 0.014% H13 s(100.00%) 0.014% H14 s(100.00%) 12. (2.00000) 99.5445% BD ( 1) C 4- H13 0.028% C 1 s( 40.43%)p 1.44( 58.33%)d 0.03( 1.24%) 0.300% Si 2 s( 1.66%)p52.96( 88.04%)d 6.19( 10.30%) 0.028% C 3 s( 40.43%)p 1.44( 58.33%)d 0.03( 1.24%) 62.097% C 4 s( 21.96%)p 3.55( 77.96%)d 0.00( 0.08%) 0.037% C 5 s( 50.25%)p 0.94( 47.48%)d 0.05( 2.27%) 0.014% H12 s(100.00%) 37.465% H13 s(100.00%) 0.014% H14 s(100.00%) 13. (2.00000) 99.5445% BD ( 1) C 4- H14 0.028% C 1 s( 40.79%)p 1.42( 57.97%)d 0.03( 1.24%) 0.300% Si 2 s( 1.66%)p53.12( 88.06%)d 6.20( 10.28%) 0.037% C 3 s( 50.14%)p 0.95( 47.58%)d 0.05( 2.28%) 62.097% C 4 s( 21.96%)p 3.55( 77.95%)d 0.00( 0.08%) 0.028% C 5 s( 40.74%)p 1.42( 58.02%)d 0.03( 1.24%) 0.014% H12 s(100.00%) 0.014% H13 s(100.00%) 37.465% H14 s(100.00%) 14. (2.00000) 99.5445% BD ( 1) C 5- H15 0.037% C 1 s( 50.14%)p 0.95( 47.58%)d 0.05( 2.28%) 0.300% Si 2 s( 1.66%)p53.12( 88.06%)d 6.20( 10.28%) 0.028% C 3 s( 40.79%)p 1.42( 57.97%)d 0.03( 1.24%) 0.028% C 4 s( 40.74%)p 1.42( 58.02%)d 0.03( 1.24%) 62.097% C 5 s( 21.96%)p 3.55( 77.95%)d 0.00( 0.08%) 37.465% H15 s(100.00%) 0.014% H16 s(100.00%) 0.014% H17 s(100.00%) 15. (2.00000) 99.5445% BD ( 1) C 5- H16 0.028% C 1 s( 40.79%)p 1.42( 57.97%)d 0.03( 1.24%) 0.300% Si 2 s( 1.66%)p53.13( 88.06%)d 6.20( 10.28%) 0.037% C 3 s( 50.14%)p 0.95( 47.58%)d 0.05( 2.28%) 0.028% C 4 s( 40.66%)p 1.43( 58.09%)d 0.03( 1.24%) 62.097% C 5 s( 21.96%)p 3.55( 77.96%)d 0.00( 0.08%) 0.014% H15 s(100.00%) 37.465% H16 s(100.00%) 0.014% H17 s(100.00%) 16. (2.00000) 99.5445% BD ( 1) C 5- H17 0.028% C 1 s( 40.43%)p 1.44( 58.33%)d 0.03( 1.24%) 0.300% Si 2 s( 1.66%)p52.96( 88.04%)d 6.19( 10.30%) 0.028% C 3 s( 40.43%)p 1.44( 58.33%)d 0.03( 1.24%) 0.037% C 4 s( 50.25%)p 0.94( 47.48%)d 0.05( 2.27%) 62.097% C 5 s( 21.96%)p 3.55( 77.96%)d 0.00( 0.08%) 0.014% H15 s(100.00%) 0.014% H16 s(100.00%) 37.465% H17 s(100.00%) 17. (2.00000) 99.9759% CR ( 1) C 1 99.977% C 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 18. (2.00000) 99.9999% CR ( 1)Si 2 100.000% Si 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 19. (2.00000) 99.9479% CR ( 2)Si 2 99.948% Si 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 20. (2.00000) 99.9909% CR ( 3)Si 2 99.991% Si 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (2.00000) 99.9909% CR ( 4)Si 2 99.991% Si 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (2.00000) 99.9909% CR ( 5)Si 2 99.991% Si 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 23. (2.00000) 99.9759% CR ( 1) C 3 99.977% C 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 24. (2.00000) 99.9759% CR ( 1) C 4 99.977% C 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 25. (2.00000) 99.9759% CR ( 1) C 5 99.977% C 5 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) Individual LMO bond orders greater than 0.002 in magnitude, with the overlap between the hybrids in the NLMO given: Atom I / Atom J / NLMO / Bond Order / Hybrid Overlap / 1 2 1 0.5316413 0.7479279 1 2 2 0.0060017 0.3087896 1 2 3 0.0060083 0.3088068 1 2 4 0.0060083 0.3088100 1 2 5 -0.0024685 -0.0813701 1 2 6 -0.0024674 -0.0814718 1 2 7 -0.0024674 -0.0814746 1 3 1 -0.0024685 -0.1339618 1 3 5 -0.0024685 -0.1339619 1 3 6 0.0024674 0.1731631 1 3 7 0.0024674 0.1731631 1 4 1 -0.0024674 -0.1340114 1 4 5 0.0024674 0.1730930 1 4 6 -0.0024674 -0.1340113 1 4 7 0.0024674 0.1730930 1 5 1 -0.0024674 -0.1340130 1 5 5 0.0024674 0.1730924 1 5 6 0.0024674 0.1730923 1 5 7 -0.0024674 -0.1340130 1 6 2 0.7493021 0.7715833 1 7 3 0.7493010 0.7716009 1 8 4 0.7493007 0.7715967 2 3 1 -0.0024685 -0.0813700 2 3 5 0.5316413 0.7479279 2 3 6 -0.0024674 -0.0814746 2 3 7 -0.0024674 -0.0814718 2 3 8 0.0060017 0.3087896 2 3 9 0.0060083 0.3088068 2 3 10 0.0060083 0.3088100 2 4 1 -0.0024674 -0.0814719 2 4 5 -0.0024674 -0.0814746 2 4 6 0.5316413 0.7479279 2 4 7 -0.0024685 -0.0813701 2 4 11 0.0060083 0.3088100 2 4 12 0.0060017 0.3087896 2 4 13 0.0060083 0.3088067 2 5 1 -0.0024674 -0.0814746 2 5 5 -0.0024674 -0.0814719 2 5 6 -0.0024685 -0.0813701 2 5 7 0.5316413 0.7479279 2 5 14 0.0060083 0.3088067 2 5 15 0.0060083 0.3088100 2 5 16 0.0060017 0.3087896 2 6 2 0.0060017 0.2155319 2 7 3 0.0060083 0.2156149 2 8 4 0.0060083 0.2156176 2 9 8 0.0060017 0.2155318 2 10 9 0.0060083 0.2156149 2 11 10 0.0060083 0.2156175 2 12 11 0.0060083 0.2156175 2 13 12 0.0060017 0.2155318 2 14 13 0.0060083 0.2156148 2 15 14 0.0060083 0.2156148 2 16 15 0.0060083 0.2156175 2 17 16 0.0060017 0.2155318 3 4 1 0.0024674 0.1730923 3 4 5 -0.0024674 -0.1340129 3 4 6 -0.0024674 -0.1340130 3 4 7 0.0024674 0.1730923 3 5 1 0.0024674 0.1730930 3 5 5 -0.0024674 -0.1340114 3 5 6 0.0024674 0.1730930 3 5 7 -0.0024674 -0.1340113 3 9 8 0.7493021 0.7715833 3 10 9 0.7493010 0.7716009 3 11 10 0.7493007 0.7715967 4 5 1 0.0024674 0.1731632 4 5 5 0.0024674 0.1731631 4 5 6 -0.0024685 -0.1339618 4 5 7 -0.0024685 -0.1339619 4 12 11 0.7493007 0.7715967 4 13 12 0.7493021 0.7715833 4 14 13 0.7493010 0.7716009 5 15 14 0.7493010 0.7716009 5 16 15 0.7493007 0.7715967 5 17 16 0.7493021 0.7715833 Atom-Atom Net Linear NLMO/NPA Bond Orders: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.5371 -0.0046 -0.0046 -0.0046 0.7486 0.7486 0.7486 -0.0008 2. Si 0.5371 0.0000 0.5371 0.5371 0.5371 0.0062 0.0062 0.0062 0.0062 3. C -0.0046 0.5371 0.0000 -0.0046 -0.0046 -0.0008 0.0020 0.0020 0.7486 4. C -0.0046 0.5371 -0.0046 0.0000 -0.0046 0.0020 0.0020 -0.0008 0.0020 5. C -0.0046 0.5371 -0.0046 -0.0046 0.0000 0.0020 -0.0008 0.0020 0.0020 6. H 0.7486 0.0062 -0.0008 0.0020 0.0020 0.0000 0.0000 0.0000 0.0022 7. H 0.7486 0.0062 0.0020 0.0020 -0.0008 0.0000 0.0000 0.0000 0.0001 8. H 0.7486 0.0062 0.0020 -0.0008 0.0020 0.0000 0.0000 0.0000 0.0001 9. H -0.0008 0.0062 0.7486 0.0020 0.0020 0.0022 0.0001 0.0001 0.0000 10. H 0.0020 0.0062 0.7486 -0.0008 0.0020 0.0001 -0.0020 0.0000 0.0000 11. H 0.0020 0.0062 0.7486 0.0020 -0.0008 0.0001 0.0000 -0.0020 0.0000 12. H -0.0008 0.0062 0.0020 0.7486 0.0020 0.0001 0.0001 0.0022 0.0000 13. H 0.0020 0.0062 0.0020 0.7486 -0.0008 -0.0020 0.0000 0.0001 -0.0020 14. H 0.0020 0.0062 -0.0008 0.7486 0.0020 0.0000 -0.0020 0.0001 0.0001 15. H -0.0008 0.0062 0.0020 0.0020 0.7486 0.0001 0.0022 0.0001 0.0000 16. H 0.0020 0.0062 -0.0008 0.0020 0.7486 0.0000 0.0001 -0.0020 0.0001 17. H 0.0020 0.0062 0.0020 -0.0008 0.7486 -0.0020 0.0001 0.0000 -0.0020 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0020 0.0020 -0.0008 0.0020 0.0020 -0.0008 0.0020 0.0020 2. Si 0.0062 0.0062 0.0062 0.0062 0.0062 0.0062 0.0062 0.0062 3. C 0.7486 0.7486 0.0020 0.0020 -0.0008 0.0020 -0.0008 0.0020 4. C -0.0008 0.0020 0.7486 0.7486 0.7486 0.0020 0.0020 -0.0008 5. C 0.0020 -0.0008 0.0020 -0.0008 0.0020 0.7486 0.7486 0.7486 6. H 0.0001 0.0001 0.0001 -0.0020 0.0000 0.0001 0.0000 -0.0020 7. H -0.0020 0.0000 0.0001 0.0000 -0.0020 0.0022 0.0001 0.0001 8. H 0.0000 -0.0020 0.0022 0.0001 0.0001 0.0001 -0.0020 0.0000 9. H 0.0000 0.0000 0.0000 -0.0020 0.0001 0.0000 0.0001 -0.0020 10. H 0.0000 0.0000 0.0001 0.0001 0.0022 -0.0020 0.0001 0.0000 11. H 0.0000 0.0000 -0.0020 0.0000 0.0001 0.0001 0.0022 0.0001 12. H 0.0001 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0001 13. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0022 14. H 0.0022 0.0001 0.0000 0.0000 0.0000 -0.0020 0.0000 0.0001 15. H -0.0020 0.0001 0.0000 0.0001 -0.0020 0.0000 0.0000 0.0000 16. H 0.0001 0.0022 -0.0020 0.0001 0.0000 0.0000 0.0000 0.0000 17. H 0.0000 0.0001 0.0001 0.0022 0.0001 0.0000 0.0000 0.0000 Linear NLMO/NPA Bond Orders, Totals by Atom: Atom 1 ---- ------ 1. C 2.7784 2. Si 2.2225 3. C 2.7784 4. C 2.7784 5. C 2.7784 6. H 0.7563 7. H 0.7563 8. H 0.7563 9. H 0.7563 10. H 0.7563 11. H 0.7563 12. H 0.7563 13. H 0.7563 14. H 0.7563 15. H 0.7563 16. H 0.7563 17. H 0.7563 Dipole moment analysis: [Print threshold: Net dipole > 0.02 Debye] NLMO bond dipole NBO bond dipole ------------------------- ------------------------ Orbital x y z Total x y z Total =============================================================================== 1. BD ( 1) C 1-Si 2 1.24 -1.24 -1.24 2.16 1.34 -1.34 -1.34 2.32 deloc 92: -0.08 0.08 -0.13 0.17 deloc 93: 0.13 0.08 0.08 0.17 deloc 94: -0.08 -0.13 0.08 0.17 deloc 89: 0.02 -0.02 0.05 0.06 deloc 90: 0.02 0.05 -0.02 0.06 deloc 91: -0.05 -0.02 -0.02 0.06 2. BD ( 1) C 1- H 6 -0.36 0.36 -1.62 1.70 -0.30 0.30 -1.67 1.73 deloc 88: 0.03 -0.03 -0.04 0.05 deloc 92: -0.02 0.02 0.04 0.05 deloc 90: 0.01 0.04 0.00 0.04 deloc 91: -0.04 -0.01 0.00 0.04 deloc 93: 0.00 0.02 0.02 0.03 deloc 94: -0.02 0.00 0.02 0.03 3. BD ( 1) C 1- H 7 -0.36 -1.63 0.36 1.70 -0.30 -1.67 0.30 1.73 deloc 88: 0.03 -0.04 -0.03 0.05 deloc 94: -0.02 0.04 0.02 0.05 deloc 89: 0.01 0.00 0.04 0.04 deloc 91: -0.04 0.00 -0.01 0.04 deloc 92: -0.02 0.02 0.00 0.03 deloc 93: 0.00 0.02 0.02 0.03 4. BD ( 1) C 1- H 8 1.62 0.36 0.36 1.70 1.67 0.30 0.30 1.73 deloc 88: 0.04 -0.03 -0.03 0.05 deloc 93: -0.04 0.02 0.02 0.05 deloc 89: 0.00 -0.01 0.04 0.04 deloc 90: 0.00 0.04 -0.01 0.04 deloc 92: -0.02 0.02 0.00 0.03 deloc 94: -0.02 0.00 0.02 0.03 5. BD ( 1)Si 2- C 3 -1.24 1.24 -1.24 2.16 -1.34 1.34 -1.34 2.32 deloc 88: 0.08 -0.08 -0.13 0.17 deloc 93: 0.08 0.13 0.08 0.17 deloc 94: -0.13 -0.08 0.08 0.17 deloc 95: -0.02 0.02 0.05 0.06 deloc 96: -0.02 -0.05 -0.02 0.06 deloc 97: 0.05 0.02 -0.02 0.06 6. BD ( 1)Si 2- C 4 1.24 1.24 1.24 2.16 1.34 1.34 1.34 2.32 deloc 94: -0.08 -0.08 0.13 0.17 deloc 88: 0.13 -0.08 -0.08 0.17 deloc 92: -0.08 0.13 -0.08 0.17 deloc 98: -0.05 0.02 0.02 0.06 deloc 99: 0.02 0.02 -0.05 0.06 deloc 100: 0.02 -0.05 0.02 0.06 7. BD ( 1)Si 2- C 5 -1.24 -1.24 1.24 2.16 -1.34 -1.34 1.34 2.32 deloc 93: 0.08 0.08 0.13 0.17 deloc 88: 0.08 -0.13 -0.08 0.17 deloc 92: -0.13 0.08 -0.08 0.17 deloc 101: -0.02 0.05 0.02 0.06 deloc 102: 0.05 -0.02 0.02 0.06 deloc 103: -0.02 -0.02 -0.05 0.06 8. BD ( 1) C 3- H 9 0.36 -0.36 -1.62 1.70 0.30 -0.30 -1.67 1.73 deloc 92: -0.03 0.03 -0.04 0.05 deloc 88: 0.02 -0.02 0.04 0.05 deloc 96: -0.01 -0.04 0.00 0.04 deloc 97: 0.04 0.01 0.00 0.04 deloc 93: 0.02 0.00 0.02 0.03 deloc 94: 0.00 -0.02 0.02 0.03 9. BD ( 1) C 3- H10 0.36 1.63 0.36 1.70 0.30 1.67 0.30 1.73 deloc 92: -0.03 0.04 -0.03 0.05 deloc 93: 0.02 -0.04 0.02 0.05 deloc 95: -0.01 0.00 0.04 0.04 deloc 97: 0.04 0.00 -0.01 0.04 deloc 88: 0.02 -0.02 0.00 0.03 deloc 94: 0.00 -0.02 0.02 0.03 10. BD ( 1) C 3- H11 -1.62 -0.36 0.36 1.70 -1.67 -0.30 0.30 1.73 deloc 92: -0.04 0.03 -0.03 0.05 deloc 94: 0.04 -0.02 0.02 0.05 deloc 95: 0.00 0.01 0.04 0.04 deloc 96: 0.00 -0.04 -0.01 0.04 deloc 88: 0.02 -0.02 0.00 0.03 deloc 93: 0.02 0.00 0.02 0.03 11. BD ( 1) C 4- H12 1.62 -0.36 -0.36 1.70 1.67 -0.30 -0.30 1.73 deloc 93: 0.04 0.03 0.03 0.05 deloc 88: -0.04 -0.02 -0.02 0.05 deloc 99: 0.00 0.01 -0.04 0.04 deloc 100: 0.00 -0.04 0.01 0.04 deloc 92: -0.02 0.00 -0.02 0.03 deloc 94: -0.02 -0.02 0.00 0.03 12. BD ( 1) C 4- H13 -0.36 -0.36 1.62 1.70 -0.30 -0.30 1.67 1.73 deloc 93: 0.03 0.03 0.04 0.05 deloc 94: -0.02 -0.02 -0.04 0.05 deloc 98: -0.04 0.01 0.00 0.04 deloc 100: 0.01 -0.04 0.00 0.04 deloc 88: 0.00 -0.02 -0.02 0.03 deloc 92: -0.02 0.00 -0.02 0.03 13. BD ( 1) C 4- H14 -0.36 1.63 -0.36 1.70 -0.30 1.67 -0.30 1.73 deloc 93: 0.03 0.04 0.03 0.05 deloc 92: -0.02 -0.04 -0.02 0.05 deloc 98: -0.04 0.00 0.01 0.04 deloc 99: 0.01 0.00 -0.04 0.04 deloc 88: 0.00 -0.02 -0.02 0.03 deloc 94: -0.02 -0.02 0.00 0.03 14. BD ( 1) C 5- H15 0.36 -1.63 -0.36 1.70 0.30 -1.67 -0.30 1.73 deloc 94: -0.03 -0.04 0.03 0.05 deloc 88: 0.02 0.04 -0.02 0.05 deloc 102: 0.04 0.00 0.01 0.04 deloc 103: -0.01 0.00 -0.04 0.04 deloc 92: 0.00 0.02 -0.02 0.03 deloc 93: 0.02 0.02 0.00 0.03 15. BD ( 1) C 5- H16 -1.62 0.36 -0.36 1.70 -1.67 0.30 -0.30 1.73 deloc 94: -0.04 -0.03 0.03 0.05 deloc 92: 0.04 0.02 -0.02 0.05 deloc 101: 0.00 0.04 0.01 0.04 deloc 103: 0.00 -0.01 -0.04 0.04 deloc 88: 0.02 0.00 -0.02 0.03 deloc 93: 0.02 0.02 0.00 0.03 16. BD ( 1) C 5- H17 0.36 0.36 1.62 1.70 0.30 0.30 1.67 1.73 deloc 94: -0.03 -0.03 0.04 0.05 deloc 93: 0.02 0.02 -0.04 0.05 deloc 101: -0.01 0.04 0.00 0.04 deloc 102: 0.04 -0.01 0.00 0.04 deloc 88: 0.02 0.00 -0.02 0.03 deloc 92: 0.00 0.02 -0.02 0.03 17. CR ( 1) C 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18. CR ( 1)Si 2 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19. CR ( 2)Si 2 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20. CR ( 3)Si 2 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21. CR ( 4)Si 2 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22. CR ( 5)Si 2 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23. CR ( 1) C 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 24. CR ( 1) C 4 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25. CR ( 1) C 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 ---------------------------------------------------- Net dipole moment 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Delocalization correction 0.00 0.00 0.00 0.00 ---------------------------------------------------- Total dipole moment 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 SUMMARY: Total Natural Atomic and Molecular Charges and Atomic Hybridizations Atom Natural Charge Valence Populations ---- -------------- -------------------------------------------- S P D F G Unit 1: C 1 Q = -1.19324 e 1.2306 3.9591 0.0040 ratio 1.000 : 3.217 : 0.003 Si 2 Q = 1.80238 e 0.7965 1.3764 0.0264 ratio 1.000 : 1.728 : 0.033 C 3 Q = -1.19324 e 1.2306 3.9591 0.0040 ratio 1.000 : 3.217 : 0.003 C 4 Q = -1.19324 e 1.2306 3.9591 0.0040 ratio 1.000 : 3.217 : 0.003 C 5 Q = -1.19324 e 1.2306 3.9591 0.0040 ratio 1.000 : 3.217 : 0.003 H 6 Q = 0.24755 e 0.7525 H 7 Q = 0.24755 e 0.7525 H 8 Q = 0.24755 e 0.7525 H 9 Q = 0.24755 e 0.7525 H 10 Q = 0.24755 e 0.7525 H 11 Q = 0.24755 e 0.7525 H 12 Q = 0.24755 e 0.7525 H 13 Q = 0.24755 e 0.7525 H 14 Q = 0.24755 e 0.7525 H 15 Q = 0.24755 e 0.7525 H 16 Q = 0.24755 e 0.7525 H 17 Q = 0.24755 e 0.7525 Total, unit 1 0.000000 Grand Total 0.000000 1\1\GINC-GWDU43\FOpt\RB3LYP\6-31G(d)\C4H12Si1\CSTEINB3\25-Nov-1998\0\\ #T B3LYP/6-31G(D) OPT\\TMS, Opt + NMR\\0,1\C,0.000000016,0.,-1.9100213 469\Si,0.,0.,0.\C,1.8007853901,0.,0.6366737973\C,-0.900392703,1.559525 8992,0.6366737748\C,-0.900392703,-1.5595258992,0.6366737748\H,1.018760 3267,0.,-2.3153694005\H,-0.5093801343,-0.8822723065,-2.3153694133\H,-0 .5093801343,0.8822723065,-2.3153694133\H,2.5225379842,0.,-0.1887066049 \H,2.0131578184,0.8822723065,1.2520380343\H,2.0131578184,-0.8822723065 ,1.2520380343\H,-1.2612689897,2.1845819749,-0.1887066365\H,-1.77064915 54,1.3023096684,1.2520380027\H,-0.2425086944,2.1845819749,1.2520380155 \H,-1.2612689897,-2.1845819749,-0.1887066365\H,-0.2425086944,-2.184581 9749,1.2520380155\H,-1.7706491554,-1.3023096684,1.2520380027\\Version= SGI-G94RevD.4\HF=-449.1813381\RMSD=8.523e-10\RMSF=1.601e-04\Dipole=0., 0.,0.\PG=TD [O(Si1),4C3(C1),6SGD(H2)]\\@ The archive entry for this job was punched. EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 5 minutes 2.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94 Initial command: /usr/product/gaussian/g94/l1.exe /usr/localtmp/g94-19060.inp -scrdir=/usr/localtmp/ Entering Link 1 = /usr/product/gaussian/g94/l1.exe PID= 20328. Cite this work as: Gaussian 94, Revision D.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevD.4 6-Jul-1996 25-Nov-1998 *************************************** %Chk=TMS %NoSave ------------------------------------------------------ #T RHF/6-311+G(2d,p) Geom=AllCheck Guess=Read NMR Test ------------------------------------------------------ -------------- TMS, Opt + NMR -------------- Redundant internal coordinates taken from checkpointfile: TMS.chk Charge = 0 Multiplicity = 1 C,0,0.000000016,0.,-1.9100213469 Si,0,0.,0.,0. C,0,1.8007853901,0.,0.6366737973 C,0,-0.900392703,1.5595258992,0.6366737748 C,0,-0.900392703,-1.5595258992,0.6366737748 H,0,1.0187603267,0.,-2.3153694005 H,0,-0.5093801343,-0.8822723065,-2.3153694133 H,0,-0.5093801343,0.8822723065,-2.3153694133 H,0,2.5225379842,0.,-0.1887066049 H,0,2.0131578184,0.8822723065,1.2520380343 H,0,2.0131578184,-0.8822723065,1.2520380343 H,0,-1.2612689897,2.1845819749,-0.1887066365 H,0,-1.7706491554,1.3023096684,1.2520380027 H,0,-0.2425086944,2.1845819749,1.2520380155 H,0,-1.2612689897,-2.1845819749,-0.1887066365 H,0,-0.2425086944,-2.1845819749,1.2520380155 H,0,-1.7706491554,-1.3023096684,1.2520380027 Framework group TD[O(Si),4C3(C),6SGD(H2)] Deg. of freedom 3 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.102751 1.102751 1.102751 2 14 0.000000 0.000000 0.000000 3 6 1.102751 -1.102751 1.102751 4 6 -1.102751 -1.102751 -1.102751 5 6 1.102751 1.102751 -1.102751 6 1 -0.920872 0.920872 2.168593 7 1 -0.920872 2.168593 0.920872 8 1 -2.168593 0.920872 0.920872 9 1 0.920872 -0.920872 2.168593 10 1 0.920872 -2.168593 0.920872 11 1 2.168593 -0.920872 0.920872 12 1 -2.168593 -0.920872 -0.920872 13 1 -0.920872 -0.920872 -2.168593 14 1 -0.920872 -2.168593 -0.920872 15 1 0.920872 2.168593 -0.920872 16 1 2.168593 0.920872 -0.920872 17 1 0.920872 0.920872 -2.168593 ---------------------------------------------------------- Rotational constants (GHZ): 3.0022607 3.0022607 3.0022607 Isotopes: C-12,Si-28,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1, H-1 215 basis functions 310 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 242.8493348054 Hartrees. Initial guess read from the checkpoint file: TMS.chk Unable to project orbital 161. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?B) (?B) (?A) (?A) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?A) (?B) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (T2) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?B) (?B) (?B) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?B) (?A) (?B) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) SCF Done: E(RHF) = -447.476880082 A.U. after 9 cycles Convg = 0.9742D-08 -V/T = 2.0007 S**2 = 0.0000 NROrb= 215 NOA= 25 NOB= 25 NVA= 190 NVB= 190 **** Warning!!: The largest alpha MO coeffient is 0.32132987D+02 Differentiating once with respect to magnetic field using GIAOs. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 188.7879 Anisotropy = 19.4904 XX= 188.7879 YX= -6.4968 ZX= -6.4968 XY= -6.4968 YY= 188.7879 ZY= 6.4968 XZ= -6.4968 YZ= 6.4968 ZZ= 188.7879 Eigenvalues: 182.2911 182.2911 201.7815 2 Si Isotropic = 393.8932 Anisotropy = 0.0000 XX= 393.8932 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 393.8932 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 393.8932 Eigenvalues: 393.8932 393.8932 393.8932 3 C Isotropic = 188.7879 Anisotropy = 19.4904 XX= 188.7879 YX= -6.4968 ZX= 6.4968 XY= -6.4968 YY= 188.7879 ZY= -6.4968 XZ= 6.4968 YZ= -6.4968 ZZ= 188.7879 Eigenvalues: 182.2911 182.2911 201.7815 4 C Isotropic = 188.7879 Anisotropy = 19.4904 XX= 188.7879 YX= 6.4968 ZX= 6.4968 XY= 6.4968 YY= 188.7879 ZY= 6.4968 XZ= 6.4968 YZ= 6.4968 ZZ= 188.7879 Eigenvalues: 182.2911 182.2911 201.7815 5 C Isotropic = 188.7879 Anisotropy = 19.4904 XX= 188.7879 YX= 6.4968 ZX= -6.4968 XY= 6.4968 YY= 188.7879 ZY= -6.4968 XZ= -6.4968 YZ= -6.4968 ZZ= 188.7879 Eigenvalues: 182.2911 182.2911 201.7815 6 H Isotropic = 31.8417 Anisotropy = 9.3372 XX= 28.7294 YX= -1.4118 ZX= -0.3577 XY= -1.4118 YY= 28.7294 ZY= 0.3577 XZ= 0.3970 YZ= -0.3970 ZZ= 38.0664 Eigenvalues: 27.3176 30.1411 38.0665 7 H Isotropic = 31.8417 Anisotropy = 9.3372 XX= 28.7294 YX= -0.3577 ZX= -1.4118 XY= 0.3970 YY= 38.0664 ZY= -0.3970 XZ= -1.4118 YZ= 0.3577 ZZ= 28.7294 Eigenvalues: 27.3176 30.1411 38.0665 8 H Isotropic = 31.8417 Anisotropy = 9.3372 XX= 38.0664 YX= 0.3970 ZX= 0.3970 XY= -0.3577 YY= 28.7294 ZY= 1.4118 XZ= -0.3577 YZ= 1.4118 ZZ= 28.7294 Eigenvalues: 27.3176 30.1411 38.0665 9 H Isotropic = 31.8417 Anisotropy = 9.3372 XX= 28.7294 YX= -1.4118 ZX= 0.3577 XY= -1.4118 YY= 28.7294 ZY= -0.3577 XZ= -0.3970 YZ= 0.3970 ZZ= 38.0664 Eigenvalues: 27.3176 30.1411 38.0665 10 H Isotropic = 31.8417 Anisotropy = 9.3372 XX= 28.7294 YX= -0.3577 ZX= 1.4118 XY= 0.3970 YY= 38.0664 ZY= 0.3970 XZ= 1.4118 YZ= -0.3577 ZZ= 28.7294 Eigenvalues: 27.3176 30.1411 38.0665 11 H Isotropic = 31.8417 Anisotropy = 9.3372 XX= 38.0664 YX= 0.3970 ZX= -0.3970 XY= -0.3577 YY= 28.7294 ZY= -1.4118 XZ= 0.3577 YZ= -1.4118 ZZ= 28.7294 Eigenvalues: 27.3176 30.1411 38.0665 12 H Isotropic = 31.8417 Anisotropy = 9.3372 XX= 38.0664 YX= -0.3970 ZX= -0.3970 XY= 0.3577 YY= 28.7294 ZY= 1.4118 XZ= 0.3577 YZ= 1.4118 ZZ= 28.7294 Eigenvalues: 27.3176 30.1411 38.0665 13 H Isotropic = 31.8417 Anisotropy = 9.3372 XX= 28.7294 YX= 1.4118 ZX= 0.3577 XY= 1.4118 YY= 28.7294 ZY= 0.3577 XZ= -0.3970 YZ= -0.3970 ZZ= 38.0664 Eigenvalues: 27.3176 30.1411 38.0665 14 H Isotropic = 31.8417 Anisotropy = 9.3372 XX= 28.7294 YX= 0.3577 ZX= 1.4118 XY= -0.3970 YY= 38.0664 ZY= -0.3970 XZ= 1.4118 YZ= 0.3577 ZZ= 28.7294 Eigenvalues: 27.3176 30.1411 38.0665 15 H Isotropic = 31.8417 Anisotropy = 9.3372 XX= 28.7294 YX= 0.3577 ZX= -1.4118 XY= -0.3970 YY= 38.0664 ZY= 0.3970 XZ= -1.4118 YZ= -0.3577 ZZ= 28.7294 Eigenvalues: 27.3176 30.1411 38.0665 16 H Isotropic = 31.8417 Anisotropy = 9.3372 XX= 38.0664 YX= -0.3970 ZX= 0.3970 XY= 0.3577 YY= 28.7294 ZY= -1.4118 XZ= -0.3577 YZ= -1.4118 ZZ= 28.7294 Eigenvalues: 27.3176 30.1411 38.0665 17 H Isotropic = 31.8417 Anisotropy = 9.3372 XX= 28.7294 YX= 1.4118 ZX= -0.3577 XY= 1.4118 YY= 28.7294 ZY= -0.3577 XZ= 0.3970 YZ= 0.3970 ZZ= 38.0664 Eigenvalues: 27.3176 30.1411 38.0665 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (?A) (T2) (?A) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (?A) (T1) (?A) (E) (E) (A1) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (E) (E) (?A) (T2) (?A) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (?A) (T2) (?A) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (?A) (T2) (?A) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -68.75819 -11.19499 -11.19499 -11.19499 -11.19497 Alpha occ. eigenvalues -- -6.10217 -4.20929 -4.20929 -4.20929 -0.96692 Alpha occ. eigenvalues -- -0.91652 -0.91652 -0.91652 -0.62279 -0.55855 Alpha occ. eigenvalues -- -0.55855 -0.55855 -0.55704 -0.55704 -0.51740 Alpha occ. eigenvalues -- -0.51740 -0.51740 -0.42096 -0.42096 -0.42096 Alpha virt. eigenvalues -- 0.05030 0.07198 0.07198 0.07198 0.11681 Alpha virt. eigenvalues -- 0.11681 0.11681 0.12362 0.12362 0.14750 Alpha virt. eigenvalues -- 0.15964 0.15964 0.15964 0.17767 0.17767 Alpha virt. eigenvalues -- 0.17767 0.19781 0.19781 0.19781 0.21008 Alpha virt. eigenvalues -- 0.21708 0.21708 0.21708 0.31037 0.31037 Alpha virt. eigenvalues -- 0.33401 0.33401 0.33401 0.37200 0.38290 Alpha virt. eigenvalues -- 0.38485 0.38485 0.38485 0.41217 0.41217 Alpha virt. eigenvalues -- 0.41217 0.45304 0.45304 0.45304 0.46216 Alpha virt. eigenvalues -- 0.46216 0.57206 0.57206 0.57206 0.58185 Alpha virt. eigenvalues -- 0.58185 0.58185 0.63173 0.63173 0.67417 Alpha virt. eigenvalues -- 0.69668 0.69668 0.69668 0.72553 0.81509 Alpha virt. eigenvalues -- 0.81509 0.81509 0.81816 0.81816 0.86068 Alpha virt. eigenvalues -- 0.86068 0.86068 0.89880 0.89880 0.89880 Alpha virt. eigenvalues -- 0.94096 0.94611 0.94611 0.94611 1.01721 Alpha virt. eigenvalues -- 1.01721 1.01721 1.04986 1.04986 1.04986 Alpha virt. eigenvalues -- 1.10847 1.10847 1.10847 1.15227 1.15227 Alpha virt. eigenvalues -- 1.31118 1.33221 1.33221 1.33221 1.34700 Alpha virt. eigenvalues -- 1.34700 1.45155 1.45155 1.45155 1.47909 Alpha virt. eigenvalues -- 1.47909 1.47909 1.57938 1.73558 1.73630 Alpha virt. eigenvalues -- 1.73630 1.73630 1.76577 1.76577 1.76577 Alpha virt. eigenvalues -- 1.91364 1.91364 1.91364 1.99750 1.99750 Alpha virt. eigenvalues -- 2.08403 2.08403 2.08403 2.17901 2.17901 Alpha virt. eigenvalues -- 2.17901 2.22347 2.22672 2.22672 2.22672 Alpha virt. eigenvalues -- 2.23254 2.23254 2.48928 2.48928 2.48928 Alpha virt. eigenvalues -- 2.52282 2.52282 2.53116 2.53116 2.53116 Alpha virt. eigenvalues -- 2.55675 2.55675 2.55675 2.60075 2.60075 Alpha virt. eigenvalues -- 2.60075 2.69106 2.73827 2.73827 2.73827 Alpha virt. eigenvalues -- 2.81306 2.81306 2.97992 2.97992 2.97992 Alpha virt. eigenvalues -- 3.07591 3.07591 3.09020 3.09020 3.09020 Alpha virt. eigenvalues -- 3.24740 3.24740 3.24740 3.25385 3.52039 Alpha virt. eigenvalues -- 3.52039 3.52039 3.52728 3.53360 3.53360 Alpha virt. eigenvalues -- 3.53360 3.59148 3.59148 3.72015 3.72015 Alpha virt. eigenvalues -- 3.72015 3.81337 3.81337 3.89061 3.89061 Alpha virt. eigenvalues -- 3.89061 3.99324 3.99324 3.99324 4.10120 Alpha virt. eigenvalues -- 4.10120 4.10120 4.13846 4.58450 4.58450 Alpha virt. eigenvalues -- 4.58450 4.60883 4.60883 4.60883 4.67611 Alpha virt. eigenvalues -- 4.67611 6.35725 12.46672 12.46672 12.46672 Alpha virt. eigenvalues -- 25.14935 25.15215 25.15215 25.15215 144.15199 Molecular Orbital Coefficients 21 22 23 24 25 O O O O O EIGENVALUES -- -0.51740 -0.51740 -0.42096 -0.42096 -0.42096 1 1 C 1S 0.00000 0.00000 -0.01014 -0.01014 0.01014 2 2S 0.00000 0.00000 -0.01734 -0.01734 0.01734 3 2PX 0.06817 0.00000 0.04492 0.04492 -0.07852 4 2PY 0.00000 -0.06817 -0.04492 -0.07852 0.04492 5 2PZ 0.06817 0.06817 -0.07852 -0.04492 0.04492 6 3S 0.00000 0.00000 0.04251 0.04251 -0.04251 7 3PX 0.10315 0.00000 0.07699 0.07699 -0.12904 8 3PY 0.00000 -0.10315 -0.07699 -0.12904 0.07699 9 3PZ 0.10315 0.10315 -0.12904 -0.07699 0.07699 10 4S 0.00000 0.00000 0.06061 0.06061 -0.06061 11 4PX 0.08242 0.00000 0.06593 0.06593 -0.12765 12 4PY 0.00000 -0.08242 -0.06593 -0.12765 0.06593 13 4PZ 0.08242 0.08242 -0.12765 -0.06593 0.06593 14 5S 0.00000 0.00000 -0.00417 -0.00417 0.00417 15 5PX 0.00649 0.00000 0.00300 0.00300 0.00697 16 5PY 0.00000 -0.00649 -0.00300 0.00697 0.00300 17 5PZ 0.00649 0.00649 0.00697 -0.00300 0.00300 18 6D 0 0.00814 0.00814 -0.00410 0.00205 -0.00205 19 6D+1 0.00000 0.00129 -0.00254 -0.00375 0.00254 20 6D-1 -0.00129 0.00000 0.00254 0.00254 -0.00375 21 6D+2 -0.00470 0.00470 0.00000 0.00355 0.00355 22 6D-2 -0.00129 -0.00129 -0.00375 -0.00254 0.00254 23 7D 0 0.00224 0.00224 -0.01022 0.00511 -0.00511 24 7D+1 0.00000 0.00417 -0.01264 -0.00606 0.01264 25 7D-1 -0.00417 0.00000 0.01264 0.01264 -0.00606 26 7D+2 -0.00129 0.00129 0.00000 0.00885 0.00885 27 7D-2 -0.00417 -0.00417 -0.00606 -0.01264 0.01264 28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 30 3S 0.00000 0.00000 0.00000 0.00000 0.00000 31 4S 0.00000 0.00000 0.00000 0.00000 0.00000 32 5S 0.00000 0.00000 0.00000 0.00000 0.00000 33 6S 0.00000 0.00000 0.00000 0.00000 0.00000 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.05667 35 7PY 0.00000 0.00000 0.00000 -0.05667 0.00000 36 7PZ 0.00000 0.00000 -0.05667 0.00000 0.00000 37 8PX 0.00000 0.00000 0.00000 0.00000 -0.10621 38 8PY 0.00000 0.00000 0.00000 -0.10621 0.00000 39 8PZ 0.00000 0.00000 -0.10621 0.00000 0.00000 40 9PX 0.00000 0.00000 0.00000 0.00000 0.12496 41 9PY 0.00000 0.00000 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-0.00248 0.00266 -0.01841 -0.00266 0.02869 125 3PZ 0.00248 -0.01841 0.00266 0.00266 0.01336 126 4S -0.17332 -0.08189 0.08189 0.08189 0.07023 127 4PX -0.00326 0.08120 -0.08120 -0.12867 -0.01722 128 4PY -0.00326 0.08120 -0.12867 -0.08120 -0.01722 129 4PZ 0.00326 -0.12867 0.08120 0.08120 -0.06044 130 5S -5.51660 5.90668 -5.90668 -5.90668 -0.80946 131 5PX 0.69980 -1.27391 1.27391 -0.11370 -0.55844 132 5PY 0.69980 -1.27391 -0.11370 1.27391 -0.55844 133 5PZ -0.69980 -0.11370 -1.27391 -1.27391 0.00933 134 6D 0 0.00000 0.00171 0.00086 0.00086 -0.00133 135 6D+1 -0.00059 0.00029 0.00127 -0.00029 -0.00020 136 6D-1 -0.00059 0.00029 -0.00029 0.00127 -0.00020 137 6D+2 0.00000 0.00000 0.00148 -0.00148 0.00000 138 6D-2 0.00059 0.00127 0.00029 0.00029 -0.00300 139 7D 0 0.00000 -0.00120 -0.00060 -0.00060 -0.00551 140 7D+1 0.00754 0.00784 -0.01584 -0.00784 0.00983 141 7D-1 0.00754 0.00784 -0.00784 -0.01584 0.00983 142 7D+2 0.00000 0.00000 -0.00104 0.00104 0.00000 143 7D-2 -0.00754 -0.01584 0.00784 0.00784 -0.01152 144 6 H 1S -0.00363 -0.01166 0.00297 -0.00297 0.00339 145 2S -0.00124 -0.07535 0.00887 -0.00887 0.03088 146 3S 0.18842 0.50361 0.15831 -0.15831 -0.01353 147 4PX 0.00134 0.00108 0.00077 0.00173 -0.00115 148 4PY -0.00134 -0.00108 0.00173 0.00077 0.00115 149 4PZ 0.00448 0.00777 0.00252 -0.00252 -0.00067 150 7 H 1S -0.00363 0.00297 -0.01166 -0.00297 -0.01415 151 2S -0.00124 0.00887 -0.07535 -0.00887 0.04847 152 3S 0.18842 0.15831 0.50361 -0.15831 -0.47327 153 4PX 0.00134 0.00077 0.00108 0.00173 -0.00244 154 4PY 0.00448 0.00252 0.00777 -0.00252 0.00106 155 4PZ -0.00134 0.00173 -0.00108 0.00077 0.00043 156 8 H 1S -0.00363 0.00297 0.00297 0.01166 -0.01415 157 2S -0.00124 0.00887 0.00887 0.07535 0.04847 158 3S 0.18842 0.15831 0.15831 -0.50361 -0.47327 159 4PX -0.00448 -0.00252 -0.00252 0.00777 -0.00106 160 4PY -0.00134 -0.00077 0.00173 0.00108 0.00244 161 4PZ -0.00134 0.00173 -0.00077 0.00108 0.00043 162 9 H 1S -0.00363 -0.01166 -0.00297 0.00297 0.00339 163 2S -0.00124 -0.07535 -0.00887 0.00887 0.03088 164 3S 0.18842 0.50361 -0.15831 0.15831 -0.01353 165 4PX -0.00134 -0.00108 0.00077 0.00173 0.00115 166 4PY 0.00134 0.00108 0.00173 0.00077 -0.00115 167 4PZ 0.00448 0.00777 -0.00252 0.00252 -0.00067 168 10 H 1S -0.00363 0.00297 0.01166 0.00297 -0.01415 169 2S -0.00124 0.00887 0.07535 0.00887 0.04847 170 3S 0.18842 0.15831 -0.50361 0.15831 -0.47327 171 4PX -0.00134 -0.00077 0.00108 0.00173 0.00244 172 4PY -0.00448 -0.00252 0.00777 -0.00252 -0.00106 173 4PZ -0.00134 0.00173 0.00108 -0.00077 0.00043 174 11 H 1S -0.00363 0.00297 -0.00297 -0.01166 -0.01415 175 2S -0.00124 0.00887 -0.00887 -0.07535 0.04847 176 3S 0.18842 0.15831 -0.15831 0.50361 -0.47327 177 4PX 0.00448 0.00252 -0.00252 0.00777 0.00106 178 4PY 0.00134 0.00077 0.00173 0.00108 -0.00244 179 4PZ -0.00134 0.00173 0.00077 -0.00108 0.00043 180 12 H 1S -0.00363 -0.00297 -0.00297 0.01166 0.01415 181 2S -0.00124 -0.00887 -0.00887 0.07535 -0.04847 182 3S 0.18842 -0.15831 -0.15831 -0.50361 0.47327 183 4PX -0.00448 0.00252 0.00252 0.00777 0.00106 184 4PY 0.00134 -0.00077 0.00173 -0.00108 0.00244 185 4PZ 0.00134 0.00173 -0.00077 -0.00108 0.00043 186 13 H 1S -0.00363 0.01166 -0.00297 -0.00297 -0.00339 187 2S -0.00124 0.07535 -0.00887 -0.00887 -0.03088 188 3S 0.18842 -0.50361 -0.15831 -0.15831 0.01353 189 4PX 0.00134 -0.00108 -0.00077 0.00173 0.00115 190 4PY 0.00134 -0.00108 0.00173 -0.00077 0.00115 191 4PZ -0.00448 0.00777 0.00252 0.00252 -0.00067 192 14 H 1S -0.00363 -0.00297 0.01166 -0.00297 0.01415 193 2S -0.00124 -0.00887 0.07535 -0.00887 -0.04847 194 3S 0.18842 -0.15831 -0.50361 -0.15831 0.47327 195 4PX 0.00134 -0.00077 -0.00108 0.00173 0.00244 196 4PY -0.00448 0.00252 0.00777 0.00252 0.00106 197 4PZ 0.00134 0.00173 -0.00108 -0.00077 0.00043 198 15 H 1S -0.00363 -0.00297 -0.01166 0.00297 0.01415 199 2S -0.00124 -0.00887 -0.07535 0.00887 -0.04847 200 3S 0.18842 -0.15831 0.50361 0.15831 0.47327 201 4PX -0.00134 0.00077 -0.00108 0.00173 -0.00244 202 4PY 0.00448 -0.00252 0.00777 0.00252 -0.00106 203 4PZ 0.00134 0.00173 0.00108 0.00077 0.00043 204 16 H 1S -0.00363 -0.00297 0.00297 -0.01166 0.01415 205 2S -0.00124 -0.00887 0.00887 -0.07535 -0.04847 206 3S 0.18842 -0.15831 0.15831 0.50361 0.47327 207 4PX 0.00448 -0.00252 0.00252 0.00777 -0.00106 208 4PY -0.00134 0.00077 0.00173 -0.00108 -0.00244 209 4PZ 0.00134 0.00173 0.00077 0.00108 0.00043 210 17 H 1S -0.00363 0.01166 0.00297 0.00297 -0.00339 211 2S -0.00124 0.07535 0.00887 0.00887 -0.03088 212 3S 0.18842 -0.50361 0.15831 0.15831 0.01353 213 4PX -0.00134 0.00108 -0.00077 0.00173 -0.00115 214 4PY -0.00134 0.00108 0.00173 -0.00077 -0.00115 215 4PZ -0.00448 0.00777 -0.00252 -0.00252 -0.00067 Condensed to atoms (all electrons): Total atomic charges: 1 1 C -0.915215 2 Si 2.047660 3 C -0.915215 4 C -0.915215 5 C -0.915215 6 H 0.134433 7 H 0.134433 8 H 0.134433 9 H 0.134433 10 H 0.134433 11 H 0.134433 12 H 0.134433 13 H 0.134433 14 H 0.134433 15 H 0.134433 16 H 0.134433 17 H 0.134433 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.511915 2 Si 2.047660 3 C -0.511915 4 C -0.511915 5 C -0.511915 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 683.3647 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 **************************Gaussian NBO Version 3.1************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S **************************Gaussian NBO Version 3.1************************** /RESON / : Allow strongly delocalized NBO set /DIPOLE / : Print NBO/NLMO dipole moment analysis Analyzing the SCF density Job title: TMS, Opt + NMR Storage needed: 139774 in NPA, 185869 in NBO, 277854 in NLMO ( 4000000 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy --------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99946 -11.04316 2 C 1 s Val( 2s) 1.20877 -0.38265 3 C 1 s Ryd( 3s) 0.00264 1.76788 4 C 1 s Ryd( 4s) 0.00006 3.70339 5 C 1 s Ryd( 5s) 0.00000 23.16393 6 C 1 px Val( 2p) 1.26531 -0.12058 7 C 1 px Ryd( 4p) 0.00150 0.96783 8 C 1 px Ryd( 3p) 0.00015 0.42218 9 C 1 px Ryd( 5p) 0.00001 3.54856 10 C 1 py Val( 2p) 1.26531 -0.12058 11 C 1 py Ryd( 4p) 0.00150 0.96783 12 C 1 py Ryd( 3p) 0.00015 0.42218 13 C 1 py Ryd( 5p) 0.00001 3.54856 14 C 1 pz Val( 2p) 1.26531 -0.12058 15 C 1 pz Ryd( 4p) 0.00150 0.96783 16 C 1 pz Ryd( 3p) 0.00015 0.42218 17 C 1 pz Ryd( 5p) 0.00001 3.54856 18 C 1 dxy Ryd( 3d) 0.00371 1.36642 19 C 1 dxy Ryd( 4d) 0.00009 3.74489 20 C 1 dxz Ryd( 3d) 0.00371 1.36642 21 C 1 dxz Ryd( 4d) 0.00009 3.74489 22 C 1 dyz Ryd( 3d) 0.00371 1.36642 23 C 1 dyz Ryd( 4d) 0.00009 3.74489 24 C 1 dx2y2 Ryd( 3d) 0.00242 1.49675 25 C 1 dx2y2 Ryd( 4d) 0.00023 3.97850 26 C 1 dz2 Ryd( 3d) 0.00242 1.49675 27 C 1 dz2 Ryd( 4d) 0.00023 3.97850 28 Si 2 s Cor( 1s) 2.00000 -67.89595 29 Si 2 s Cor( 2s) 1.99937 -6.82257 30 Si 2 s Val( 3s) 0.77612 -0.07492 31 Si 2 s Ryd( 5s) 0.00090 2.92088 32 Si 2 s Ryd( 4s) 0.00012 0.68448 33 Si 2 s Ryd( 7s) 0.00000 137.19987 34 Si 2 s Ryd( 6s) 0.00000 4.77093 35 Si 2 px Cor( 2p) 1.99979 -4.20004 36 Si 2 px Val( 3p) 0.49819 0.18027 37 Si 2 px Ryd( 5p) 0.00121 1.23735 38 Si 2 px Ryd( 7p) 0.00010 5.77409 39 Si 2 px Ryd( 4p) 0.00000 1.13934 40 Si 2 px Ryd( 6p) 0.00000 4.71726 41 Si 2 py Cor( 2p) 1.99979 -4.20004 42 Si 2 py Val( 3p) 0.49819 0.18027 43 Si 2 py Ryd( 5p) 0.00121 1.23735 44 Si 2 py Ryd( 7p) 0.00010 5.77409 45 Si 2 py Ryd( 4p) 0.00000 1.13934 46 Si 2 py Ryd( 6p) 0.00000 4.71726 47 Si 2 pz Cor( 2p) 1.99979 -4.20004 48 Si 2 pz Val( 3p) 0.49819 0.18027 49 Si 2 pz Ryd( 5p) 0.00121 1.23735 50 Si 2 pz Ryd( 7p) 0.00010 5.77409 51 Si 2 pz Ryd( 4p) 0.00000 1.13934 52 Si 2 pz Ryd( 6p) 0.00000 4.71726 53 Si 2 dxy Ryd( 3d) 0.00694 1.69125 54 Si 2 dxy Ryd( 4d) 0.00001 2.24678 55 Si 2 dxz Ryd( 3d) 0.00694 1.69125 56 Si 2 dxz Ryd( 4d) 0.00001 2.24678 57 Si 2 dyz Ryd( 3d) 0.00694 1.69125 58 Si 2 dyz Ryd( 4d) 0.00001 2.24678 59 Si 2 dx2y2 Ryd( 3d) 0.00133 1.34553 60 Si 2 dx2y2 Ryd( 4d) 0.00000 2.24183 61 Si 2 dz2 Ryd( 3d) 0.00133 1.34553 62 Si 2 dz2 Ryd( 4d) 0.00000 2.24183 63 C 3 s Cor( 1s) 1.99946 -11.04316 64 C 3 s Val( 2s) 1.20877 -0.38265 65 C 3 s Ryd( 3s) 0.00264 1.76788 66 C 3 s Ryd( 4s) 0.00006 3.70339 67 C 3 s Ryd( 5s) 0.00000 23.16393 68 C 3 px Val( 2p) 1.26531 -0.12058 69 C 3 px Ryd( 4p) 0.00150 0.96783 70 C 3 px Ryd( 3p) 0.00015 0.42218 71 C 3 px Ryd( 5p) 0.00001 3.54856 72 C 3 py Val( 2p) 1.26531 -0.12058 73 C 3 py Ryd( 4p) 0.00150 0.96783 74 C 3 py Ryd( 3p) 0.00015 0.42218 75 C 3 py Ryd( 5p) 0.00001 3.54856 76 C 3 pz Val( 2p) 1.26531 -0.12058 77 C 3 pz Ryd( 4p) 0.00150 0.96783 78 C 3 pz Ryd( 3p) 0.00015 0.42218 79 C 3 pz Ryd( 5p) 0.00001 3.54856 80 C 3 dxy Ryd( 3d) 0.00371 1.36642 81 C 3 dxy Ryd( 4d) 0.00009 3.74489 82 C 3 dxz Ryd( 3d) 0.00371 1.36642 83 C 3 dxz Ryd( 4d) 0.00009 3.74489 84 C 3 dyz Ryd( 3d) 0.00371 1.36642 85 C 3 dyz Ryd( 4d) 0.00009 3.74489 86 C 3 dx2y2 Ryd( 3d) 0.00242 1.49675 87 C 3 dx2y2 Ryd( 4d) 0.00023 3.97850 88 C 3 dz2 Ryd( 3d) 0.00242 1.49675 89 C 3 dz2 Ryd( 4d) 0.00023 3.97850 90 C 4 s Cor( 1s) 1.99946 -11.04316 91 C 4 s Val( 2s) 1.20877 -0.38265 92 C 4 s Ryd( 3s) 0.00264 1.76788 93 C 4 s Ryd( 4s) 0.00006 3.70339 94 C 4 s Ryd( 5s) 0.00000 23.16393 95 C 4 px Val( 2p) 1.26531 -0.12058 96 C 4 px Ryd( 4p) 0.00150 0.96783 97 C 4 px Ryd( 3p) 0.00015 0.42218 98 C 4 px Ryd( 5p) 0.00001 3.54856 99 C 4 py Val( 2p) 1.26531 -0.12058 100 C 4 py Ryd( 4p) 0.00150 0.96783 101 C 4 py Ryd( 3p) 0.00015 0.42218 102 C 4 py Ryd( 5p) 0.00001 3.54856 103 C 4 pz Val( 2p) 1.26531 -0.12058 104 C 4 pz Ryd( 4p) 0.00150 0.96783 105 C 4 pz Ryd( 3p) 0.00015 0.42218 106 C 4 pz Ryd( 5p) 0.00001 3.54856 107 C 4 dxy Ryd( 3d) 0.00371 1.36642 108 C 4 dxy Ryd( 4d) 0.00009 3.74489 109 C 4 dxz Ryd( 3d) 0.00371 1.36642 110 C 4 dxz Ryd( 4d) 0.00009 3.74489 111 C 4 dyz Ryd( 3d) 0.00371 1.36642 112 C 4 dyz Ryd( 4d) 0.00009 3.74489 113 C 4 dx2y2 Ryd( 3d) 0.00242 1.49675 114 C 4 dx2y2 Ryd( 4d) 0.00023 3.97850 115 C 4 dz2 Ryd( 3d) 0.00242 1.49675 116 C 4 dz2 Ryd( 4d) 0.00023 3.97850 117 C 5 s Cor( 1s) 1.99946 -11.04316 118 C 5 s Val( 2s) 1.20877 -0.38265 119 C 5 s Ryd( 3s) 0.00264 1.76788 120 C 5 s Ryd( 4s) 0.00006 3.70339 121 C 5 s Ryd( 5s) 0.00000 23.16393 122 C 5 px Val( 2p) 1.26531 -0.12058 123 C 5 px Ryd( 4p) 0.00150 0.96783 124 C 5 px Ryd( 3p) 0.00015 0.42218 125 C 5 px Ryd( 5p) 0.00001 3.54856 126 C 5 py Val( 2p) 1.26531 -0.12058 127 C 5 py Ryd( 4p) 0.00150 0.96783 128 C 5 py Ryd( 3p) 0.00015 0.42218 129 C 5 py Ryd( 5p) 0.00001 3.54856 130 C 5 pz Val( 2p) 1.26531 -0.12058 131 C 5 pz Ryd( 4p) 0.00150 0.96783 132 C 5 pz Ryd( 3p) 0.00015 0.42218 133 C 5 pz Ryd( 5p) 0.00001 3.54856 134 C 5 dxy Ryd( 3d) 0.00371 1.36642 135 C 5 dxy Ryd( 4d) 0.00009 3.74489 136 C 5 dxz Ryd( 3d) 0.00371 1.36642 137 C 5 dxz Ryd( 4d) 0.00009 3.74489 138 C 5 dyz Ryd( 3d) 0.00371 1.36642 139 C 5 dyz Ryd( 4d) 0.00009 3.74489 140 C 5 dx2y2 Ryd( 3d) 0.00242 1.49675 141 C 5 dx2y2 Ryd( 4d) 0.00023 3.97850 142 C 5 dz2 Ryd( 3d) 0.00242 1.49675 143 C 5 dz2 Ryd( 4d) 0.00023 3.97850 144 H 6 s Val( 1s) 0.79783 0.10968 145 H 6 s Ryd( 2s) 0.00040 0.61362 146 H 6 s Ryd( 3s) 0.00009 2.66812 147 H 6 px Ryd( 2p) 0.00002 2.14273 148 H 6 py Ryd( 2p) 0.00002 2.14273 149 H 6 pz Ryd( 2p) 0.00065 2.78767 150 H 7 s Val( 1s) 0.79783 0.10968 151 H 7 s Ryd( 2s) 0.00040 0.61362 152 H 7 s Ryd( 3s) 0.00009 2.66812 153 H 7 px Ryd( 2p) 0.00002 2.14273 154 H 7 py Ryd( 2p) 0.00065 2.78767 155 H 7 pz Ryd( 2p) 0.00002 2.14273 156 H 8 s Val( 1s) 0.79783 0.10968 157 H 8 s Ryd( 2s) 0.00040 0.61362 158 H 8 s Ryd( 3s) 0.00009 2.66812 159 H 8 px Ryd( 2p) 0.00065 2.78767 160 H 8 py Ryd( 2p) 0.00002 2.14273 161 H 8 pz Ryd( 2p) 0.00002 2.14273 162 H 9 s Val( 1s) 0.79783 0.10968 163 H 9 s Ryd( 2s) 0.00040 0.61362 164 H 9 s Ryd( 3s) 0.00009 2.66812 165 H 9 px Ryd( 2p) 0.00002 2.14273 166 H 9 py Ryd( 2p) 0.00002 2.14273 167 H 9 pz Ryd( 2p) 0.00065 2.78767 168 H 10 s Val( 1s) 0.79783 0.10968 169 H 10 s Ryd( 2s) 0.00040 0.61362 170 H 10 s Ryd( 3s) 0.00009 2.66812 171 H 10 px Ryd( 2p) 0.00002 2.14273 172 H 10 py Ryd( 2p) 0.00065 2.78767 173 H 10 pz Ryd( 2p) 0.00002 2.14273 174 H 11 s Val( 1s) 0.79783 0.10968 175 H 11 s Ryd( 2s) 0.00040 0.61362 176 H 11 s Ryd( 3s) 0.00009 2.66812 177 H 11 px Ryd( 2p) 0.00065 2.78767 178 H 11 py Ryd( 2p) 0.00002 2.14273 179 H 11 pz Ryd( 2p) 0.00002 2.14273 180 H 12 s Val( 1s) 0.79783 0.10968 181 H 12 s Ryd( 2s) 0.00040 0.61362 182 H 12 s Ryd( 3s) 0.00009 2.66812 183 H 12 px Ryd( 2p) 0.00065 2.78767 184 H 12 py Ryd( 2p) 0.00002 2.14273 185 H 12 pz Ryd( 2p) 0.00002 2.14273 186 H 13 s Val( 1s) 0.79783 0.10968 187 H 13 s Ryd( 2s) 0.00040 0.61362 188 H 13 s Ryd( 3s) 0.00009 2.66812 189 H 13 px Ryd( 2p) 0.00002 2.14273 190 H 13 py Ryd( 2p) 0.00002 2.14273 191 H 13 pz Ryd( 2p) 0.00065 2.78767 192 H 14 s Val( 1s) 0.79783 0.10968 193 H 14 s Ryd( 2s) 0.00040 0.61362 194 H 14 s Ryd( 3s) 0.00009 2.66812 195 H 14 px Ryd( 2p) 0.00002 2.14273 196 H 14 py Ryd( 2p) 0.00065 2.78767 197 H 14 pz Ryd( 2p) 0.00002 2.14273 198 H 15 s Val( 1s) 0.79783 0.10968 199 H 15 s Ryd( 2s) 0.00040 0.61362 200 H 15 s Ryd( 3s) 0.00009 2.66812 201 H 15 px Ryd( 2p) 0.00002 2.14273 202 H 15 py Ryd( 2p) 0.00065 2.78767 203 H 15 pz Ryd( 2p) 0.00002 2.14273 204 H 16 s Val( 1s) 0.79783 0.10968 205 H 16 s Ryd( 2s) 0.00040 0.61362 206 H 16 s Ryd( 3s) 0.00009 2.66812 207 H 16 px Ryd( 2p) 0.00065 2.78767 208 H 16 py Ryd( 2p) 0.00002 2.14273 209 H 16 pz Ryd( 2p) 0.00002 2.14273 210 H 17 s Val( 1s) 0.79783 0.10968 211 H 17 s Ryd( 2s) 0.00040 0.61362 212 H 17 s Ryd( 3s) 0.00009 2.66812 213 H 17 px Ryd( 2p) 0.00002 2.14273 214 H 17 py Ryd( 2p) 0.00002 2.14273 215 H 17 pz Ryd( 2p) 0.00065 2.78767 WARNING: Population inversion found on atom C 1 Population inversion found on atom Si 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.02847 1.99946 5.00469 0.02432 7.02847 Si 2 1.70211 9.99873 2.27068 0.02848 12.29789 C 3 -1.02847 1.99946 5.00469 0.02432 7.02847 C 4 -1.02847 1.99946 5.00469 0.02432 7.02847 C 5 -1.02847 1.99946 5.00469 0.02432 7.02847 H 6 0.20098 0.00000 0.79783 0.00118 0.79902 H 7 0.20098 0.00000 0.79783 0.00118 0.79902 H 8 0.20098 0.00000 0.79783 0.00118 0.79902 H 9 0.20098 0.00000 0.79783 0.00118 0.79902 H 10 0.20098 0.00000 0.79783 0.00118 0.79902 H 11 0.20098 0.00000 0.79783 0.00118 0.79902 H 12 0.20098 0.00000 0.79783 0.00118 0.79902 H 13 0.20098 0.00000 0.79783 0.00118 0.79902 H 14 0.20098 0.00000 0.79783 0.00118 0.79902 H 15 0.20098 0.00000 0.79783 0.00118 0.79902 H 16 0.20098 0.00000 0.79783 0.00118 0.79902 H 17 0.20098 0.00000 0.79783 0.00118 0.79902 ======================================================================= * Total * 0.00000 17.99656 31.86346 0.13998 50.00000 Natural Population -------------------------------------------------------- Core 17.99656 ( 99.9809% of 18) Valence 31.86346 ( 99.5733% of 32) Natural Minimal Basis 49.86002 ( 99.7200% of 50) Natural Rydberg Basis 0.13998 ( 0.2800% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.21)2p( 3.80)3d( 0.02) Si 2 [core]3s( 0.78)3p( 1.49)3d( 0.02) C 3 [core]2s( 1.21)2p( 3.80)3d( 0.02) C 4 [core]2s( 1.21)2p( 3.80)3d( 0.02) C 5 [core]2s( 1.21)2p( 3.80)3d( 0.02) H 6 1s( 0.80) H 7 1s( 0.80) H 8 1s( 0.80) H 9 1s( 0.80) H 10 1s( 0.80) H 11 1s( 0.80) H 12 1s( 0.80) H 13 1s( 0.80) H 14 1s( 0.80) H 15 1s( 0.80) H 16 1s( 0.80) H 17 1s( 0.80) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.8020 0.0077 0.0077 0.0077 0.9526 0.9526 0.9526 0.0015 2. Si 0.8020 0.0000 0.8020 0.8020 0.8020 0.0024 0.0024 0.0024 0.0024 3. C 0.0077 0.8020 0.0000 0.0077 0.0077 0.0015 0.0013 0.0013 0.9526 4. C 0.0077 0.8020 0.0077 0.0000 0.0077 0.0013 0.0013 0.0015 0.0013 5. C 0.0077 0.8020 0.0077 0.0077 0.0000 0.0013 0.0015 0.0013 0.0013 6. H 0.9526 0.0024 0.0015 0.0013 0.0013 0.0000 0.0004 0.0004 0.0001 7. H 0.9526 0.0024 0.0013 0.0013 0.0015 0.0004 0.0000 0.0004 0.0001 8. H 0.9526 0.0024 0.0013 0.0015 0.0013 0.0004 0.0004 0.0000 0.0001 9. H 0.0015 0.0024 0.9526 0.0013 0.0013 0.0001 0.0001 0.0001 0.0000 10. H 0.0013 0.0024 0.9526 0.0015 0.0013 0.0001 0.0000 0.0001 0.0004 11. H 0.0013 0.0024 0.9526 0.0013 0.0015 0.0001 0.0001 0.0000 0.0004 12. H 0.0015 0.0024 0.0013 0.9526 0.0013 0.0001 0.0001 0.0001 0.0001 13. H 0.0013 0.0024 0.0013 0.9526 0.0015 0.0000 0.0001 0.0001 0.0000 14. H 0.0013 0.0024 0.0015 0.9526 0.0013 0.0001 0.0000 0.0001 0.0001 15. H 0.0015 0.0024 0.0013 0.0013 0.9526 0.0001 0.0001 0.0001 0.0001 16. H 0.0013 0.0024 0.0015 0.0013 0.9526 0.0001 0.0001 0.0000 0.0001 17. H 0.0013 0.0024 0.0013 0.0015 0.9526 0.0000 0.0001 0.0001 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0013 0.0013 0.0015 0.0013 0.0013 0.0015 0.0013 0.0013 2. Si 0.0024 0.0024 0.0024 0.0024 0.0024 0.0024 0.0024 0.0024 3. C 0.9526 0.9526 0.0013 0.0013 0.0015 0.0013 0.0015 0.0013 4. C 0.0015 0.0013 0.9526 0.9526 0.9526 0.0013 0.0013 0.0015 5. C 0.0013 0.0015 0.0013 0.0015 0.0013 0.9526 0.9526 0.9526 6. H 0.0001 0.0001 0.0001 0.0000 0.0001 0.0001 0.0001 0.0000 7. H 0.0000 0.0001 0.0001 0.0001 0.0000 0.0001 0.0001 0.0001 8. H 0.0001 0.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0001 9. H 0.0004 0.0004 0.0001 0.0000 0.0001 0.0001 0.0001 0.0000 10. H 0.0000 0.0004 0.0001 0.0001 0.0001 0.0000 0.0001 0.0001 11. H 0.0004 0.0000 0.0000 0.0001 0.0001 0.0001 0.0001 0.0001 12. H 0.0001 0.0000 0.0000 0.0004 0.0004 0.0001 0.0000 0.0001 13. H 0.0001 0.0001 0.0004 0.0000 0.0004 0.0001 0.0001 0.0001 14. H 0.0001 0.0001 0.0004 0.0004 0.0000 0.0000 0.0001 0.0001 15. H 0.0000 0.0001 0.0001 0.0001 0.0000 0.0000 0.0004 0.0004 16. H 0.0001 0.0001 0.0000 0.0001 0.0001 0.0004 0.0000 0.0004 17. H 0.0001 0.0001 0.0001 0.0001 0.0001 0.0004 0.0004 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. C 3.6947 2. Si 3.2371 3. C 3.6947 4. C 3.6947 5. C 3.6947 6. H 0.9605 7. H 0.9605 8. H 0.9605 9. H 0.9605 10. H 0.9605 11. H 0.9605 12. H 0.9605 13. H 0.9605 14. H 0.9605 15. H 0.9605 16. H 0.9605 17. H 0.9605 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.7908 -0.0085 -0.0085 -0.0085 0.8089 0.8089 0.8089 -0.0047 2. Si 0.7908 0.0000 0.7908 0.7908 0.7908 0.0131 0.0131 0.0131 0.0131 3. C -0.0085 0.7908 0.0000 -0.0085 -0.0085 -0.0047 -0.0017 -0.0017 0.8089 4. C -0.0085 0.7908 -0.0085 0.0000 -0.0085 -0.0017 -0.0017 -0.0047 -0.0017 5. C -0.0085 0.7908 -0.0085 -0.0085 0.0000 -0.0017 -0.0047 -0.0017 -0.0017 6. H 0.8089 0.0131 -0.0047 -0.0017 -0.0017 0.0000 0.0080 0.0080 -0.0022 7. H 0.8089 0.0131 -0.0017 -0.0017 -0.0047 0.0080 0.0000 0.0080 0.0000 8. H 0.8089 0.0131 -0.0017 -0.0047 -0.0017 0.0080 0.0080 0.0000 0.0000 9. H -0.0047 0.0131 0.8089 -0.0017 -0.0017 -0.0022 0.0000 0.0000 0.0000 10. H -0.0017 0.0131 0.8089 -0.0047 -0.0017 0.0000 0.0000 0.0000 0.0080 11. H -0.0017 0.0131 0.8089 -0.0017 -0.0047 0.0000 0.0000 0.0000 0.0080 12. H -0.0047 0.0131 -0.0017 0.8089 -0.0017 0.0000 0.0000 -0.0022 0.0000 13. H -0.0017 0.0131 -0.0017 0.8089 -0.0047 0.0000 0.0000 0.0000 0.0000 14. H -0.0017 0.0131 -0.0047 0.8089 -0.0017 0.0000 0.0000 0.0000 0.0000 15. H -0.0047 0.0131 -0.0017 -0.0017 0.8089 0.0000 -0.0022 0.0000 0.0000 16. H -0.0017 0.0131 -0.0047 -0.0017 0.8089 0.0000 0.0000 0.0000 0.0000 17. H -0.0017 0.0131 -0.0017 -0.0047 0.8089 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C -0.0017 -0.0017 -0.0047 -0.0017 -0.0017 -0.0047 -0.0017 -0.0017 2. Si 0.0131 0.0131 0.0131 0.0131 0.0131 0.0131 0.0131 0.0131 3. C 0.8089 0.8089 -0.0017 -0.0017 -0.0047 -0.0017 -0.0047 -0.0017 4. C -0.0047 -0.0017 0.8089 0.8089 0.8089 -0.0017 -0.0017 -0.0047 5. C -0.0017 -0.0047 -0.0017 -0.0047 -0.0017 0.8089 0.8089 0.8089 6. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.0000 0.0000 8. H 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 9. H 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0000 0.0080 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0000 11. H 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.0000 12. H 0.0000 0.0000 0.0000 0.0080 0.0080 0.0000 0.0000 0.0000 13. H 0.0000 0.0000 0.0080 0.0000 0.0080 0.0000 0.0000 -0.0022 14. H -0.0022 0.0000 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.0080 16. H 0.0000 -0.0022 0.0000 0.0000 0.0000 0.0080 0.0000 0.0080 17. H 0.0000 0.0000 0.0000 -0.0022 0.0000 0.0080 0.0080 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. C 3.1674 2. Si 3.3198 3. C 3.1674 4. C 3.1674 5. C 3.1674 6. H 0.8277 7. H 0.8277 8. H 0.8277 9. H 0.8277 10. H 0.8277 11. H 0.8277 12. H 0.8277 13. H 0.8277 14. H 0.8277 15. H 0.8277 16. H 0.8277 17. H 0.8277 MO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.3278 -0.0842 0.0574 -0.0519 1.3230 1.2189 -0.5973 -0.0183 2. Si 0.3278 0.0000 0.3933 -1.2324 0.3038 0.0821 0.0530 -0.0462 0.0822 3. C -0.0842 0.3933 0.0000 0.0570 -0.0746 -0.0182 -0.0139 0.0131 1.3232 4. C 0.0574 -1.2324 0.0570 0.0000 0.0562 0.0451 0.0408 -0.0777 0.0425 5. C -0.0519 0.3038 -0.0746 0.0562 0.0000 -0.0135 -0.0063 0.0092 -0.0107 6. H 1.3230 0.0821 -0.0182 0.0451 -0.0135 0.0000 0.0223 0.0249 -0.0101 7. H 1.2189 0.0530 -0.0139 0.0408 -0.0063 0.0223 0.0000 0.0249 0.0077 8. H -0.5973 -0.0462 0.0131 -0.0777 0.0092 0.0249 0.0249 0.0000 0.0075 9. H -0.0183 0.0822 1.3232 0.0425 -0.0107 -0.0101 0.0077 0.0075 0.0000 10. H 0.0099 -0.0687 -0.6781 -0.0684 0.0088 0.0075 0.0026 -0.0081 0.0249 11. H -0.0109 0.0744 1.2953 0.0413 -0.0151 0.0077 -0.0070 0.0026 0.0223 12. H 0.0145 -0.0120 -0.0048 -0.0661 -0.0011 0.0077 0.0077 -0.0092 -0.0053 13. H -0.0010 -0.0038 -0.0037 -0.0368 0.0113 0.0036 -0.0053 0.0076 0.0036 14. H -0.0051 -0.0343 0.0235 -0.1460 -0.0041 -0.0053 0.0036 0.0076 0.0077 15. H -0.0063 0.0530 -0.0149 0.0418 1.2188 0.0077 -0.0101 0.0075 -0.0070 16. H -0.0146 0.0743 -0.0150 0.0449 1.2950 -0.0070 0.0077 0.0026 0.0077 17. H 0.0104 -0.0380 0.0132 -0.0811 -0.5677 0.0026 0.0075 -0.0081 0.0026 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0099 -0.0109 0.0145 -0.0010 -0.0051 -0.0063 -0.0146 0.0104 2. Si -0.0687 0.0744 -0.0120 -0.0038 -0.0343 0.0530 0.0743 -0.0380 3. C -0.6781 1.2953 -0.0048 -0.0037 0.0235 -0.0149 -0.0150 0.0132 4. C -0.0684 0.0413 -0.0661 -0.0368 -0.1460 0.0418 0.0449 -0.0811 5. C 0.0088 -0.0151 -0.0011 0.0113 -0.0041 1.2188 1.2950 -0.5677 6. H 0.0075 0.0077 0.0077 0.0036 -0.0053 0.0077 -0.0070 0.0026 7. H 0.0026 -0.0070 0.0077 -0.0053 0.0036 -0.0101 0.0077 0.0075 8. H -0.0081 0.0026 -0.0092 0.0076 0.0076 0.0075 0.0026 -0.0081 9. H 0.0249 0.0223 -0.0053 0.0036 0.0077 -0.0070 0.0077 0.0026 10. H 0.0000 0.0249 0.0076 0.0076 -0.0092 0.0026 0.0075 -0.0081 11. H 0.0249 0.0000 0.0036 -0.0053 0.0077 0.0077 -0.0101 0.0075 12. H 0.0076 0.0036 0.0000 0.0239 0.0239 -0.0053 0.0036 0.0076 13. H 0.0076 -0.0053 0.0239 0.0000 0.0239 0.0077 0.0077 -0.0092 14. H -0.0092 0.0077 0.0239 0.0239 0.0000 0.0036 -0.0053 0.0076 15. H 0.0026 0.0077 -0.0053 0.0077 0.0036 0.0000 0.0223 0.0249 16. H 0.0075 -0.0101 0.0036 0.0077 -0.0053 0.0223 0.0000 0.0249 17. H -0.0081 0.0075 0.0076 -0.0092 0.0076 0.0249 0.0249 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. C 2.1723 2. Si 0.0083 3. C 2.2113 4. C -1.2814 5. C 2.1580 6. H 1.4801 7. H 1.3541 8. H -0.6388 9. H 1.4804 10. H -0.7364 11. H 1.4466 12. H -0.0036 13. H 0.0318 14. H -0.1002 15. H 1.3540 16. H 1.4463 17. H -0.6030 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.86340 0.13660 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals Lowest Lewis occupancy : 1.98533 e Highest Rydberg occupancy : 0.02125 e -------------------------------------------------------- Core 17.99656 ( 99.981% of 18) Valence Lewis 31.86683 ( 99.584% of 32) ================== ============================ Total Lewis 49.86340 ( 99.727% of 50) ----------------------------------------------------- Valence non-Lewis 0.10998 ( 0.220% of 50) Rydberg non-Lewis 0.02662 ( 0.053% of 50) ================== ============================ Total non-Lewis 0.13660 ( 0.273% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids ------------------------------------------------------------------------------- 1. (1.98533) BD ( 1) C 1-Si 2 ( 71.97%) 0.8484* C 1 s( 29.95%)p 2.32( 69.49%)d 0.02( 0.57%) 0.0001 0.5464 -0.0308 0.0013 0.0001 0.4807 -0.0243 -0.0026 -0.0003 -0.4807 0.0243 0.0026 0.0003 -0.4807 0.0243 0.0026 0.0003 -0.0429 0.0068 -0.0429 0.0068 0.0429 -0.0068 0.0000 0.0000 0.0000 0.0000 ( 28.03%) 0.5294*Si 2 s( 25.00%)p 2.96( 74.03%)d 0.04( 0.97%) 0.0000 -0.0001 0.5000 -0.0002 0.0000 0.0000 0.0000 0.0001 -0.4968 -0.0002 0.0011 0.0000 0.0000 -0.0001 0.4968 0.0002 -0.0011 0.0000 0.0000 -0.0001 0.4968 0.0002 -0.0011 0.0000 0.0000 -0.0568 0.0005 -0.0568 0.0005 0.0568 -0.0005 0.0000 0.0000 0.0000 0.0000 2. (1.99379) BD ( 1) C 1- H 6 ( 60.01%) 0.7747* C 1 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) -0.0001 0.4827 0.0147 -0.0002 0.0000 0.1506 -0.0043 -0.0015 0.0004 -0.1506 0.0043 0.0015 -0.0004 0.8479 0.0181 0.0022 0.0000 -0.0085 0.0011 0.0179 0.0007 -0.0179 -0.0007 0.0000 0.0000 0.0359 0.0107 ( 39.99%) 0.6323* H 6 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0003 0.0003 -0.0040 0.0040 -0.0277 3. (1.99379) BD ( 1) C 1- H 7 ( 60.01%) 0.7747* C 1 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) -0.0001 0.4827 0.0147 -0.0002 0.0000 0.1506 -0.0043 -0.0015 0.0004 0.8479 0.0181 0.0022 0.0000 -0.1506 0.0043 0.0015 -0.0004 0.0179 0.0007 -0.0085 0.0011 -0.0179 -0.0007 -0.0311 -0.0093 -0.0179 -0.0054 ( 39.99%) 0.6323* H 7 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0003 0.0003 -0.0040 -0.0277 0.0040 4. (1.99379) BD ( 1) C 1- H 8 ( 60.01%) 0.7747* C 1 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) -0.0001 0.4827 0.0147 -0.0002 0.0000 -0.8479 -0.0181 -0.0022 0.0000 -0.1506 0.0043 0.0015 -0.0004 -0.1506 0.0043 0.0015 -0.0004 0.0179 0.0007 0.0179 0.0007 0.0085 -0.0011 0.0311 0.0093 -0.0179 -0.0054 ( 39.99%) 0.6323* H 8 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0003 0.0003 0.0277 0.0040 0.0040 5. (1.98533) BD ( 1)Si 2- C 3 ( 28.03%) 0.5294*Si 2 s( 25.00%)p 2.96( 74.03%)d 0.04( 0.97%) 0.0000 -0.0001 0.5000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.4968 0.0002 -0.0011 0.0000 0.0000 0.0001 -0.4968 -0.0002 0.0011 0.0000 0.0000 -0.0001 0.4968 0.0002 -0.0011 0.0000 0.0000 -0.0568 0.0005 0.0568 -0.0005 -0.0568 0.0005 0.0000 0.0000 0.0000 0.0000 ( 71.97%) 0.8484* C 3 s( 29.95%)p 2.32( 69.49%)d 0.02( 0.57%) 0.0001 0.5464 -0.0308 0.0013 0.0001 -0.4807 0.0243 0.0026 0.0003 0.4807 -0.0243 -0.0026 -0.0003 -0.4807 0.0243 0.0026 0.0003 -0.0429 0.0068 0.0429 -0.0068 -0.0429 0.0068 0.0000 0.0000 0.0000 0.0000 6. (1.98533) BD ( 1)Si 2- C 4 ( 28.03%) 0.5294*Si 2 s( 25.00%)p 2.96( 74.03%)d 0.04( 0.97%) 0.0000 -0.0001 0.5000 -0.0002 0.0000 0.0000 0.0000 0.0001 -0.4968 -0.0002 0.0011 0.0000 0.0000 0.0001 -0.4968 -0.0002 0.0011 0.0000 0.0000 0.0001 -0.4968 -0.0002 0.0011 0.0000 0.0000 0.0568 -0.0005 0.0568 -0.0005 0.0568 -0.0005 0.0000 0.0000 0.0000 0.0000 ( 71.97%) 0.8484* C 4 s( 29.95%)p 2.32( 69.49%)d 0.02( 0.57%) 0.0001 0.5464 -0.0308 0.0013 0.0001 0.4807 -0.0243 -0.0026 -0.0003 0.4807 -0.0243 -0.0026 -0.0003 0.4807 -0.0243 -0.0026 -0.0003 0.0429 -0.0068 0.0429 -0.0068 0.0429 -0.0068 0.0000 0.0000 0.0000 0.0000 7. (1.98533) BD ( 1)Si 2- C 5 ( 28.03%) 0.5294*Si 2 s( 25.00%)p 2.96( 74.03%)d 0.04( 0.97%) 0.0000 -0.0001 0.5000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.4968 0.0002 -0.0011 0.0000 0.0000 -0.0001 0.4968 0.0002 -0.0011 0.0000 0.0000 0.0001 -0.4968 -0.0002 0.0011 0.0000 0.0000 0.0568 -0.0005 -0.0568 0.0005 -0.0568 0.0005 0.0000 0.0000 0.0000 0.0000 ( 71.97%) 0.8484* C 5 s( 29.95%)p 2.32( 69.49%)d 0.02( 0.57%) 0.0001 0.5464 -0.0308 0.0013 0.0001 -0.4807 0.0243 0.0026 0.0003 -0.4807 0.0243 0.0026 0.0003 0.4807 -0.0243 -0.0026 -0.0003 0.0429 -0.0068 -0.0429 0.0068 -0.0429 0.0068 0.0000 0.0000 0.0000 0.0000 8. (1.99379) BD ( 1) C 3- H 9 ( 60.01%) 0.7747* C 3 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) -0.0001 0.4827 0.0147 -0.0002 0.0000 -0.1506 0.0043 0.0015 -0.0004 0.1506 -0.0043 -0.0015 0.0004 0.8479 0.0181 0.0022 0.0000 -0.0085 0.0011 -0.0179 -0.0007 0.0179 0.0007 0.0000 0.0000 0.0359 0.0107 ( 39.99%) 0.6323* H 9 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0003 0.0003 0.0040 -0.0040 -0.0277 9. (1.99379) BD ( 1) C 3- H10 ( 60.01%) 0.7747* C 3 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) 0.0001 -0.4827 -0.0147 0.0002 0.0000 0.1506 -0.0043 -0.0015 0.0004 0.8479 0.0181 0.0022 0.0000 0.1506 -0.0043 -0.0015 0.0004 -0.0179 -0.0007 -0.0085 0.0011 -0.0179 -0.0007 0.0311 0.0093 0.0179 0.0054 ( 39.99%) 0.6323* H10 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0003 -0.0003 -0.0040 -0.0277 -0.0040 10. (1.99379) BD ( 1) C 3- H11 ( 60.01%) 0.7747* C 3 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) -0.0001 0.4827 0.0147 -0.0002 0.0000 0.8479 0.0181 0.0022 0.0000 0.1506 -0.0043 -0.0015 0.0004 -0.1506 0.0043 0.0015 -0.0004 0.0179 0.0007 -0.0179 -0.0007 -0.0085 0.0011 0.0311 0.0093 -0.0179 -0.0054 ( 39.99%) 0.6323* H11 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0003 0.0003 -0.0277 -0.0040 0.0040 11. (1.99379) BD ( 1) C 4- H12 ( 60.01%) 0.7747* C 4 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) -0.0001 0.4827 0.0147 -0.0002 0.0000 -0.8479 -0.0181 -0.0022 0.0000 0.1506 -0.0043 -0.0015 0.0004 0.1506 -0.0043 -0.0015 0.0004 -0.0179 -0.0007 -0.0179 -0.0007 0.0085 -0.0011 0.0311 0.0093 -0.0179 -0.0054 ( 39.99%) 0.6323* H12 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0003 0.0003 0.0277 -0.0040 -0.0040 12. (1.99379) BD ( 1) C 4- H13 ( 60.01%) 0.7747* C 4 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) 0.0001 -0.4827 -0.0147 0.0002 0.0000 -0.1506 0.0043 0.0015 -0.0004 -0.1506 0.0043 0.0015 -0.0004 0.8479 0.0181 0.0022 0.0000 -0.0085 0.0011 0.0179 0.0007 0.0179 0.0007 0.0000 0.0000 -0.0359 -0.0107 ( 39.99%) 0.6323* H13 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0003 -0.0003 0.0040 0.0040 -0.0277 13. (1.99379) BD ( 1) C 4- H14 ( 60.01%) 0.7747* C 4 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) 0.0001 -0.4827 -0.0147 0.0002 0.0000 -0.1506 0.0043 0.0015 -0.0004 0.8479 0.0181 0.0022 0.0000 -0.1506 0.0043 0.0015 -0.0004 0.0179 0.0007 -0.0085 0.0011 0.0179 0.0007 0.0311 0.0093 0.0179 0.0054 ( 39.99%) 0.6323* H14 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0003 -0.0003 0.0040 -0.0277 0.0040 14. (1.99379) BD ( 1) C 5- H15 ( 60.01%) 0.7747* C 5 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) -0.0001 0.4827 0.0147 -0.0002 0.0000 -0.1506 0.0043 0.0015 -0.0004 0.8479 0.0181 0.0022 0.0000 0.1506 -0.0043 -0.0015 0.0004 -0.0179 -0.0007 -0.0085 0.0011 0.0179 0.0007 -0.0311 -0.0093 -0.0179 -0.0054 ( 39.99%) 0.6323* H15 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0003 0.0003 0.0040 -0.0277 -0.0040 15. (1.99379) BD ( 1) C 5- H16 ( 60.01%) 0.7747* C 5 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) -0.0001 0.4827 0.0147 -0.0002 0.0000 0.8479 0.0181 0.0022 0.0000 -0.1506 0.0043 0.0015 -0.0004 0.1506 -0.0043 -0.0015 0.0004 -0.0179 -0.0007 0.0179 0.0007 -0.0085 0.0011 0.0311 0.0093 -0.0179 -0.0054 ( 39.99%) 0.6323* H16 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0003 0.0003 -0.0277 0.0040 -0.0040 16. (1.99379) BD ( 1) C 5- H17 ( 60.01%) 0.7747* C 5 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) 0.0001 -0.4827 -0.0147 0.0002 0.0000 0.1506 -0.0043 -0.0015 0.0004 0.1506 -0.0043 -0.0015 0.0004 0.8479 0.0181 0.0022 0.0000 -0.0085 0.0011 -0.0179 -0.0007 -0.0179 -0.0007 0.0000 0.0000 -0.0359 -0.0107 ( 39.99%) 0.6323* H17 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0003 -0.0003 -0.0040 -0.0040 -0.0277 17. (1.99946) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 1)Si 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99937) CR ( 2)Si 2 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) CR ( 3)Si 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99979) CR ( 4)Si 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99979) CR ( 5)Si 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99946) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99946) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99946) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00085) RY*( 1) C 1 s( 43.60%)p 1.09( 47.52%)d 0.20( 8.88%) 0.0000 0.0253 0.6535 0.0906 0.0104 0.0340 0.3171 -0.2370 -0.0124 -0.0340 -0.3172 0.2370 0.0127 -0.0340 -0.3179 0.2382 0.0125 0.1550 -0.0745 0.1552 -0.0746 -0.1550 0.0743 -0.0005 0.0004 -0.0003 0.0005 27. (0.00031) RY*( 2) C 1 s( 0.00%)p 1.00( 75.86%)d 0.32( 24.14%) 0.0000 0.0000 0.0006 0.0004 -0.0005 0.0129 -0.4703 0.3953 -0.0094 0.0128 -0.4720 0.3974 -0.0076 -0.0002 0.0039 -0.0025 0.0005 0.0019 -0.0013 -0.1336 0.0683 -0.1342 0.0690 0.3892 -0.2111 0.0032 -0.0039 28. (0.00031) RY*( 3) C 1 s( 0.00%)p 1.00( 75.81%)d 0.32( 24.19%) 0.0000 0.0000 0.0015 0.0021 0.0005 -0.0074 0.2742 -0.2316 0.0038 0.0072 -0.2677 0.2260 -0.0042 -0.0151 0.5446 -0.4577 0.0088 0.1558 -0.0772 -0.0749 0.0388 0.0752 -0.0389 -0.0025 0.0016 0.3912 -0.2107 29. (0.00022) RY*( 4) C 1 s( 9.46%)p 3.26( 30.81%)d 6.31( 59.73%) 0.0000 -0.0090 0.1091 0.2866 -0.0207 0.0305 -0.3054 0.0522 -0.0738 -0.0304 0.3085 -0.0541 0.0747 -0.0302 0.3039 -0.0497 0.0736 0.4339 -0.1070 0.4333 -0.1088 -0.4312 0.1100 0.0002 0.0000 -0.0028 -0.0006 30. (0.00009) RY*( 5) C 1 s( 0.01%)p 1.00( 23.42%)d 3.27( 76.57%) 31. (0.00009) RY*( 6) C 1 s( 0.02%)p99.99( 23.75%)d99.99( 76.23%) 32. (0.00003) RY*( 7) C 1 s( 10.32%)p 7.48( 77.22%)d 1.21( 12.46%) 33. (0.00003) RY*( 8) C 1 s( 81.83%)p 0.15( 12.41%)d 0.07( 5.76%) 34. (0.00003) RY*( 9) C 1 s( 4.46%)p18.07( 80.59%)d 3.35( 14.95%) 35. (0.00003) RY*(10) C 1 s( 4.47%)p17.92( 80.04%)d 3.47( 15.50%) 36. (0.00001) RY*(11) C 1 s( 22.73%)p 1.32( 30.08%)d 2.08( 47.19%) 37. (0.00000) RY*(12) C 1 s( 0.80%)p99.99( 91.32%)d 9.86( 7.88%) 38. (0.00000) RY*(13) C 1 s( 99.95%)p 0.00( 0.03%)d 0.00( 0.02%) 39. (0.00000) RY*(14) C 1 s( 0.54%)p 1.75( 0.94%)d99.99( 98.52%) 40. (0.00000) RY*(15) C 1 s( 0.72%)p99.99( 92.78%)d 9.03( 6.50%) 41. (0.00000) RY*(16) C 1 s( 0.29%)p 3.28( 0.94%)d99.99( 98.77%) 42. (0.00000) RY*(17) C 1 s( 0.80%)p99.99( 92.49%)d 8.41( 6.71%) 43. (0.00000) RY*(18) C 1 s( 0.29%)p 2.42( 0.71%)d99.99( 99.00%) 44. (0.00000) RY*(19) C 1 s( 0.97%)p11.35( 11.02%)d90.60( 88.01%) 45. (0.00000) RY*(20) C 1 s( 0.03%)p99.99( 10.70%)d99.99( 89.27%) 46. (0.00001) RY*(21) C 1 s( 18.58%)p 1.65( 30.69%)d 2.73( 50.73%) 47. (0.00000) RY*(22) C 1 s( 0.23%)p51.95( 11.95%)d99.99( 87.82%) 48. (0.00161) RY*( 1)Si 2 s( 0.00%)p 1.00( 17.66%)d 4.66( 82.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1035 0.3545 0.2005 0.0006 0.0000 0.9037 0.0819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (0.00161) RY*( 2)Si 2 s( 0.00%)p 1.00( 17.66%)d 4.66( 82.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1035 0.3545 0.2005 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9037 0.0819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (0.00161) RY*( 3)Si 2 s( 0.00%)p 1.00( 17.66%)d 4.66( 82.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1035 0.3545 0.2005 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9037 0.0819 0.0000 0.0000 0.0000 0.0000 51. (0.00133) RY*( 4)Si 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0291 0.0000 0.0000 52. (0.00133) RY*( 5)Si 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0291 53. (0.00116) RY*( 6)Si 2 s( 0.00%)p 1.00( 88.57%)d 0.13( 11.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0392 0.9342 -0.1069 -0.0003 0.0000 -0.3380 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (0.00116) RY*( 7)Si 2 s( 0.00%)p 1.00( 88.57%)d 0.13( 11.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0392 0.9342 -0.1069 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3380 -0.0025 0.0000 0.0000 0.0000 0.0000 55. (0.00116) RY*( 8)Si 2 s( 0.00%)p 1.00( 88.57%)d 0.13( 11.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0392 0.9342 -0.1069 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3380 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (0.00090) RY*( 9)Si 2 s(100.00%) 0.0000 0.0000 0.0003 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (0.00012) RY*(10)Si 2 s(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (0.00002) RY*(11)Si 2 s( 0.00%)p 1.00( 94.95%)d 0.05( 5.05%) 59. (0.00002) RY*(12)Si 2 s( 0.00%)p 1.00( 94.95%)d 0.05( 5.05%) 60. (0.00002) RY*(13)Si 2 s( 0.00%)p 1.00( 94.95%)d 0.05( 5.05%) 61. (0.00000) RY*(14)Si 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 62. (0.00000) RY*(15)Si 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 63. (0.00000) RY*(16)Si 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 64. (0.00000) RY*(17)Si 2 s(100.00%) 65. (0.00000) RY*(18)Si 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 66. (0.00000) RY*(19)Si 2 s(100.00%) 67. (0.00000) RY*(20)Si 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 68. (0.00000) RY*(21)Si 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 69. (0.00000) RY*(22)Si 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 70. (0.00000) RY*(23)Si 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 71. (0.00000) RY*(24)Si 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 72. (0.00000) RY*(25)Si 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 73. (0.00000) RY*(26)Si 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 74. (0.00085) RY*( 1) C 3 s( 43.60%)p 1.09( 47.52%)d 0.20( 8.88%) 0.0000 0.0253 0.6535 0.0906 0.0104 -0.0340 -0.3171 0.2370 0.0124 0.0340 0.3172 -0.2370 -0.0127 -0.0340 -0.3179 0.2382 0.0125 0.1550 -0.0745 -0.1552 0.0746 0.1550 -0.0743 -0.0005 0.0004 -0.0003 0.0005 75. (0.00031) RY*( 2) C 3 s( 0.00%)p 1.00( 75.86%)d 0.32( 24.14%) 0.0000 0.0000 0.0006 0.0004 -0.0005 -0.0129 0.4703 -0.3953 0.0094 -0.0128 0.4720 -0.3974 0.0076 -0.0002 0.0039 -0.0025 0.0005 0.0019 -0.0013 0.1336 -0.0683 0.1342 -0.0690 0.3892 -0.2111 0.0032 -0.0039 76. (0.00031) RY*( 3) C 3 s( 0.00%)p 1.00( 75.81%)d 0.32( 24.19%) 0.0000 0.0000 0.0015 0.0021 0.0005 0.0074 -0.2742 0.2316 -0.0038 -0.0072 0.2677 -0.2260 0.0042 -0.0151 0.5446 -0.4577 0.0088 0.1558 -0.0772 0.0749 -0.0388 -0.0752 0.0389 -0.0025 0.0016 0.3912 -0.2107 77. (0.00022) RY*( 4) C 3 s( 9.46%)p 3.26( 30.81%)d 6.31( 59.73%) 0.0000 -0.0090 0.1091 0.2866 -0.0207 -0.0305 0.3054 -0.0522 0.0738 0.0304 -0.3085 0.0541 -0.0747 -0.0302 0.3039 -0.0497 0.0736 0.4339 -0.1070 -0.4333 0.1088 0.4312 -0.1100 0.0002 0.0000 -0.0028 -0.0006 78. (0.00009) RY*( 5) C 3 s( 0.01%)p 1.00( 23.42%)d 3.27( 76.57%) 79. (0.00009) RY*( 6) C 3 s( 0.02%)p99.99( 23.75%)d99.99( 76.23%) 80. (0.00003) RY*( 7) C 3 s( 10.32%)p 7.48( 77.22%)d 1.21( 12.46%) 81. (0.00003) RY*( 8) C 3 s( 81.83%)p 0.15( 12.41%)d 0.07( 5.76%) 82. (0.00003) RY*( 9) C 3 s( 4.46%)p18.07( 80.59%)d 3.35( 14.95%) 83. (0.00003) RY*(10) C 3 s( 4.47%)p17.92( 80.04%)d 3.47( 15.50%) 84. (0.00001) RY*(11) C 3 s( 22.73%)p 1.32( 30.08%)d 2.08( 47.19%) 85. (0.00000) RY*(12) C 3 s( 0.80%)p99.99( 91.32%)d 9.86( 7.88%) 86. (0.00000) RY*(13) C 3 s( 99.95%)p 0.00( 0.03%)d 0.00( 0.02%) 87. (0.00000) RY*(14) C 3 s( 0.54%)p 1.75( 0.94%)d99.99( 98.52%) 88. (0.00000) RY*(15) C 3 s( 0.72%)p99.99( 92.78%)d 9.03( 6.50%) 89. (0.00000) RY*(16) C 3 s( 0.29%)p 3.28( 0.94%)d99.99( 98.77%) 90. (0.00000) RY*(17) C 3 s( 0.80%)p99.99( 92.49%)d 8.41( 6.71%) 91. (0.00000) RY*(18) C 3 s( 0.29%)p 2.42( 0.71%)d99.99( 99.00%) 92. (0.00000) RY*(19) C 3 s( 0.97%)p11.35( 11.02%)d90.60( 88.01%) 93. (0.00000) RY*(20) C 3 s( 0.03%)p99.99( 10.70%)d99.99( 89.27%) 94. (0.00001) RY*(21) C 3 s( 18.58%)p 1.65( 30.69%)d 2.73( 50.73%) 95. (0.00000) RY*(22) C 3 s( 0.23%)p51.95( 11.95%)d99.99( 87.82%) 96. (0.00085) RY*( 1) C 4 s( 43.60%)p 1.09( 47.52%)d 0.20( 8.88%) 0.0000 0.0253 0.6535 0.0906 0.0104 0.0340 0.3171 -0.2370 -0.0124 0.0340 0.3172 -0.2370 -0.0127 0.0340 0.3179 -0.2382 -0.0125 -0.1550 0.0745 -0.1552 0.0746 -0.1550 0.0743 -0.0005 0.0004 -0.0003 0.0005 97. (0.00031) RY*( 2) C 4 s( 0.00%)p 1.00( 75.86%)d 0.32( 24.14%) 0.0000 0.0000 0.0006 0.0004 -0.0005 0.0129 -0.4703 0.3953 -0.0094 -0.0128 0.4720 -0.3974 0.0076 0.0002 -0.0039 0.0025 -0.0005 -0.0019 0.0013 0.1336 -0.0683 -0.1342 0.0690 0.3892 -0.2111 0.0032 -0.0039 98. (0.00031) RY*( 3) C 4 s( 0.00%)p 1.00( 75.81%)d 0.32( 24.19%) 0.0000 0.0000 0.0015 0.0021 0.0005 -0.0074 0.2742 -0.2316 0.0038 -0.0072 0.2677 -0.2260 0.0042 0.0151 -0.5446 0.4577 -0.0088 -0.1558 0.0772 0.0749 -0.0388 0.0752 -0.0389 -0.0025 0.0016 0.3912 -0.2107 99. (0.00022) RY*( 4) C 4 s( 9.46%)p 3.26( 30.81%)d 6.31( 59.73%) 0.0000 -0.0090 0.1091 0.2866 -0.0207 0.0305 -0.3054 0.0522 -0.0738 0.0304 -0.3085 0.0541 -0.0747 0.0302 -0.3039 0.0497 -0.0736 -0.4339 0.1070 -0.4333 0.1088 -0.4312 0.1100 0.0002 0.0000 -0.0028 -0.0006 100. (0.00009) RY*( 5) C 4 s( 0.01%)p 1.00( 23.42%)d 3.27( 76.57%) 101. (0.00009) RY*( 6) C 4 s( 0.02%)p99.99( 23.75%)d99.99( 76.23%) 102. (0.00003) RY*( 7) C 4 s( 10.32%)p 7.48( 77.22%)d 1.21( 12.46%) 103. (0.00003) RY*( 8) C 4 s( 81.83%)p 0.15( 12.41%)d 0.07( 5.76%) 104. (0.00003) RY*( 9) C 4 s( 4.46%)p18.07( 80.59%)d 3.35( 14.95%) 105. (0.00003) RY*(10) C 4 s( 4.47%)p17.92( 80.04%)d 3.47( 15.50%) 106. (0.00001) RY*(11) C 4 s( 22.73%)p 1.32( 30.08%)d 2.08( 47.19%) 107. (0.00000) RY*(12) C 4 s( 0.80%)p99.99( 91.32%)d 9.86( 7.88%) 108. (0.00000) RY*(13) C 4 s( 99.95%)p 0.00( 0.03%)d 0.00( 0.02%) 109. (0.00000) RY*(14) C 4 s( 0.54%)p 1.75( 0.94%)d99.99( 98.52%) 110. (0.00000) RY*(15) C 4 s( 0.72%)p99.99( 92.78%)d 9.03( 6.50%) 111. (0.00000) RY*(16) C 4 s( 0.29%)p 3.28( 0.94%)d99.99( 98.77%) 112. (0.00000) RY*(17) C 4 s( 0.80%)p99.99( 92.49%)d 8.41( 6.71%) 113. (0.00000) RY*(18) C 4 s( 0.29%)p 2.42( 0.71%)d99.99( 99.00%) 114. (0.00000) RY*(19) C 4 s( 0.97%)p11.35( 11.02%)d90.60( 88.01%) 115. (0.00000) RY*(20) C 4 s( 0.03%)p99.99( 10.70%)d99.99( 89.27%) 116. (0.00001) RY*(21) C 4 s( 18.58%)p 1.65( 30.69%)d 2.73( 50.73%) 117. (0.00000) RY*(22) C 4 s( 0.23%)p51.95( 11.95%)d99.99( 87.82%) 118. (0.00085) RY*( 1) C 5 s( 43.60%)p 1.09( 47.52%)d 0.20( 8.88%) 0.0000 0.0253 0.6535 0.0906 0.0104 -0.0340 -0.3171 0.2370 0.0124 -0.0340 -0.3172 0.2370 0.0127 0.0340 0.3179 -0.2382 -0.0125 -0.1550 0.0745 0.1552 -0.0746 0.1550 -0.0743 -0.0005 0.0004 -0.0003 0.0005 119. (0.00031) RY*( 2) C 5 s( 0.00%)p 1.00( 75.86%)d 0.32( 24.14%) 0.0000 0.0000 0.0006 0.0004 -0.0005 -0.0129 0.4703 -0.3953 0.0094 0.0128 -0.4720 0.3974 -0.0076 0.0002 -0.0039 0.0025 -0.0005 -0.0019 0.0013 -0.1336 0.0683 0.1342 -0.0690 0.3892 -0.2111 0.0032 -0.0039 120. (0.00031) RY*( 3) C 5 s( 0.00%)p 1.00( 75.81%)d 0.32( 24.19%) 0.0000 0.0000 0.0015 0.0021 0.0005 0.0074 -0.2742 0.2316 -0.0038 0.0072 -0.2677 0.2260 -0.0042 0.0151 -0.5446 0.4577 -0.0088 -0.1558 0.0772 -0.0749 0.0388 -0.0752 0.0389 -0.0025 0.0016 0.3912 -0.2107 121. (0.00022) RY*( 4) C 5 s( 9.46%)p 3.26( 30.81%)d 6.31( 59.73%) 0.0000 -0.0090 0.1091 0.2866 -0.0207 -0.0305 0.3054 -0.0522 0.0738 -0.0304 0.3085 -0.0541 0.0747 0.0302 -0.3039 0.0497 -0.0736 -0.4339 0.1070 0.4333 -0.1088 0.4312 -0.1100 0.0002 0.0000 -0.0028 -0.0006 122. (0.00009) RY*( 5) C 5 s( 0.01%)p 1.00( 23.42%)d 3.27( 76.57%) 123. (0.00009) RY*( 6) C 5 s( 0.02%)p99.99( 23.75%)d99.99( 76.23%) 124. (0.00003) RY*( 7) C 5 s( 10.32%)p 7.48( 77.22%)d 1.21( 12.46%) 125. (0.00003) RY*( 8) C 5 s( 81.83%)p 0.15( 12.41%)d 0.07( 5.76%) 126. (0.00003) RY*( 9) C 5 s( 4.46%)p18.07( 80.59%)d 3.35( 14.95%) 127. (0.00003) RY*(10) C 5 s( 4.47%)p17.92( 80.04%)d 3.47( 15.50%) 128. (0.00001) RY*(11) C 5 s( 22.73%)p 1.32( 30.08%)d 2.08( 47.19%) 129. (0.00000) RY*(12) C 5 s( 0.80%)p99.99( 91.32%)d 9.86( 7.88%) 130. (0.00000) RY*(13) C 5 s( 99.95%)p 0.00( 0.03%)d 0.00( 0.02%) 131. (0.00000) RY*(14) C 5 s( 0.54%)p 1.75( 0.94%)d99.99( 98.52%) 132. (0.00000) RY*(15) C 5 s( 0.72%)p99.99( 92.78%)d 9.03( 6.50%) 133. (0.00000) RY*(16) C 5 s( 0.29%)p 3.28( 0.94%)d99.99( 98.77%) 134. (0.00000) RY*(17) C 5 s( 0.80%)p99.99( 92.49%)d 8.41( 6.71%) 135. (0.00000) RY*(18) C 5 s( 0.29%)p 2.42( 0.71%)d99.99( 99.00%) 136. (0.00000) RY*(19) C 5 s( 0.97%)p11.35( 11.02%)d90.60( 88.01%) 137. (0.00000) RY*(20) C 5 s( 0.03%)p99.99( 10.70%)d99.99( 89.27%) 138. (0.00001) RY*(21) C 5 s( 18.58%)p 1.65( 30.69%)d 2.73( 50.73%) 139. (0.00000) RY*(22) C 5 s( 0.23%)p51.95( 11.95%)d99.99( 87.82%) 140. (0.00041) RY*( 1) H 6 s( 97.12%)p 0.03( 2.88%) -0.0044 0.9855 0.0000 0.0000 0.0000 -0.1696 141. (0.00009) RY*( 2) H 6 s( 98.40%)p 0.02( 1.60%) 142. (0.00001) RY*( 3) H 6 s( 0.08%)p99.99( 99.92%) 143. (0.00001) RY*( 4) H 6 s( 0.09%)p99.99( 99.91%) 144. (0.00002) RY*( 5) H 6 s( 4.39%)p21.78( 95.61%) 145. (0.00041) RY*( 1) H 7 s( 97.12%)p 0.03( 2.88%) -0.0044 0.9855 0.0000 0.0000 -0.1696 0.0000 146. (0.00009) RY*( 2) H 7 s( 98.40%)p 0.02( 1.60%) 147. (0.00001) RY*( 3) H 7 s( 0.09%)p99.99( 99.91%) 148. (0.00002) RY*( 4) H 7 s( 4.39%)p21.78( 95.61%) 149. (0.00001) RY*( 5) H 7 s( 0.08%)p99.99( 99.92%) 150. (0.00041) RY*( 1) H 8 s( 97.12%)p 0.03( 2.88%) -0.0044 0.9855 0.0000 0.1696 0.0000 0.0000 151. (0.00009) RY*( 2) H 8 s( 98.40%)p 0.02( 1.60%) 152. (0.00002) RY*( 3) H 8 s( 4.39%)p21.78( 95.61%) 153. (0.00001) RY*( 4) H 8 s( 0.08%)p99.99( 99.92%) 154. (0.00001) RY*( 5) H 8 s( 0.09%)p99.99( 99.91%) 155. (0.00041) RY*( 1) H 9 s( 97.12%)p 0.03( 2.88%) -0.0044 0.9855 0.0000 0.0000 0.0000 -0.1696 156. (0.00009) RY*( 2) H 9 s( 98.40%)p 0.02( 1.60%) 157. (0.00001) RY*( 3) H 9 s( 0.08%)p99.99( 99.92%) 158. (0.00001) RY*( 4) H 9 s( 0.09%)p99.99( 99.91%) 159. (0.00002) RY*( 5) H 9 s( 4.39%)p21.78( 95.61%) 160. (0.00041) RY*( 1) H10 s( 97.12%)p 0.03( 2.88%) -0.0044 0.9855 0.0000 0.0000 0.1696 0.0000 161. (0.00009) RY*( 2) H10 s( 98.40%)p 0.02( 1.60%) 162. (0.00001) RY*( 3) H10 s( 0.09%)p99.99( 99.91%) 163. (0.00002) RY*( 4) H10 s( 4.39%)p21.78( 95.61%) 164. (0.00001) RY*( 5) H10 s( 0.08%)p99.99( 99.92%) 165. (0.00041) RY*( 1) H11 s( 97.12%)p 0.03( 2.88%) -0.0044 0.9855 0.0000 -0.1696 0.0000 0.0000 166. (0.00009) RY*( 2) H11 s( 98.40%)p 0.02( 1.60%) 167. (0.00002) RY*( 3) H11 s( 4.39%)p21.78( 95.61%) 168. (0.00001) RY*( 4) H11 s( 0.08%)p99.99( 99.92%) 169. (0.00001) RY*( 5) H11 s( 0.09%)p99.99( 99.91%) 170. (0.00041) RY*( 1) H12 s( 97.12%)p 0.03( 2.88%) -0.0044 0.9855 0.0000 0.1696 0.0000 0.0000 171. (0.00009) RY*( 2) H12 s( 98.40%)p 0.02( 1.60%) 172. (0.00002) RY*( 3) H12 s( 4.39%)p21.78( 95.61%) 173. (0.00001) RY*( 4) H12 s( 0.08%)p99.99( 99.92%) 174. (0.00001) RY*( 5) H12 s( 0.09%)p99.99( 99.91%) 175. (0.00041) RY*( 1) H13 s( 97.12%)p 0.03( 2.88%) -0.0044 0.9855 0.0000 0.0000 0.0000 0.1696 176. (0.00009) RY*( 2) H13 s( 98.40%)p 0.02( 1.60%) 177. (0.00001) RY*( 3) H13 s( 0.08%)p99.99( 99.92%) 178. (0.00001) RY*( 4) H13 s( 0.09%)p99.99( 99.91%) 179. (0.00002) RY*( 5) H13 s( 4.39%)p21.78( 95.61%) 180. (0.00041) RY*( 1) H14 s( 97.12%)p 0.03( 2.88%) -0.0044 0.9855 0.0000 0.0000 0.1696 0.0000 181. (0.00009) RY*( 2) H14 s( 98.40%)p 0.02( 1.60%) 182. (0.00001) RY*( 3) H14 s( 0.09%)p99.99( 99.91%) 183. (0.00002) RY*( 4) H14 s( 4.39%)p21.78( 95.61%) 184. (0.00001) RY*( 5) H14 s( 0.08%)p99.99( 99.92%) 185. (0.00041) RY*( 1) H15 s( 97.12%)p 0.03( 2.88%) -0.0044 0.9855 0.0000 0.0000 -0.1696 0.0000 186. (0.00009) RY*( 2) H15 s( 98.40%)p 0.02( 1.60%) 187. (0.00001) RY*( 3) H15 s( 0.09%)p99.99( 99.91%) 188. (0.00002) RY*( 4) H15 s( 4.39%)p21.78( 95.61%) 189. (0.00001) RY*( 5) H15 s( 0.08%)p99.99( 99.92%) 190. (0.00041) RY*( 1) H16 s( 97.12%)p 0.03( 2.88%) -0.0044 0.9855 0.0000 -0.1696 0.0000 0.0000 191. (0.00009) RY*( 2) H16 s( 98.40%)p 0.02( 1.60%) 192. (0.00002) RY*( 3) H16 s( 4.39%)p21.78( 95.61%) 193. (0.00001) RY*( 4) H16 s( 0.08%)p99.99( 99.92%) 194. (0.00001) RY*( 5) H16 s( 0.09%)p99.99( 99.91%) 195. (0.00041) RY*( 1) H17 s( 97.12%)p 0.03( 2.88%) -0.0044 0.9855 0.0000 0.0000 0.0000 0.1696 196. (0.00009) RY*( 2) H17 s( 98.40%)p 0.02( 1.60%) 197. (0.00001) RY*( 3) H17 s( 0.08%)p99.99( 99.92%) 198. (0.00001) RY*( 4) H17 s( 0.09%)p99.99( 99.91%) 199. (0.00002) RY*( 5) H17 s( 4.39%)p21.78( 95.61%) 200. (0.02125) BD*( 1) C 1-Si 2 ( 28.03%) 0.5294* C 1 s( 29.95%)p 2.32( 69.49%)d 0.02( 0.57%) -0.0001 -0.5464 0.0308 -0.0013 -0.0001 -0.4807 0.0243 0.0026 0.0003 0.4807 -0.0243 -0.0026 -0.0003 0.4807 -0.0243 -0.0026 -0.0003 0.0429 -0.0068 0.0429 -0.0068 -0.0429 0.0068 0.0000 0.0000 0.0000 0.0000 ( 71.97%) -0.8484*Si 2 s( 25.00%)p 2.96( 74.03%)d 0.04( 0.97%) 0.0000 0.0001 -0.5000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.4968 0.0002 -0.0011 0.0000 0.0000 0.0001 -0.4968 -0.0002 0.0011 0.0000 0.0000 0.0001 -0.4968 -0.0002 0.0011 0.0000 0.0000 0.0568 -0.0005 0.0568 -0.0005 -0.0568 0.0005 0.0000 0.0000 0.0000 0.0000 201. (0.00208) BD*( 1) C 1- H 6 ( 39.99%) 0.6323* C 1 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) 0.0001 -0.4827 -0.0147 0.0002 0.0000 -0.1506 0.0043 0.0015 -0.0004 0.1506 -0.0043 -0.0015 0.0004 -0.8479 -0.0181 -0.0022 0.0000 0.0085 -0.0011 -0.0179 -0.0007 0.0179 0.0007 0.0000 0.0000 -0.0359 -0.0107 ( 60.01%) -0.7747* H 6 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0003 -0.0003 0.0040 -0.0040 0.0277 202. (0.00208) BD*( 1) C 1- H 7 ( 39.99%) 0.6323* C 1 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) 0.0001 -0.4827 -0.0147 0.0002 0.0000 -0.1506 0.0043 0.0015 -0.0004 -0.8479 -0.0181 -0.0022 0.0000 0.1506 -0.0043 -0.0015 0.0004 -0.0179 -0.0007 0.0085 -0.0011 0.0179 0.0007 0.0311 0.0093 0.0179 0.0054 ( 60.01%) -0.7747* H 7 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0003 -0.0003 0.0040 0.0277 -0.0040 203. (0.00208) BD*( 1) C 1- H 8 ( 39.99%) 0.6323* C 1 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) 0.0001 -0.4827 -0.0147 0.0002 0.0000 0.8479 0.0181 0.0022 0.0000 0.1506 -0.0043 -0.0015 0.0004 0.1506 -0.0043 -0.0015 0.0004 -0.0179 -0.0007 -0.0179 -0.0007 -0.0085 0.0011 -0.0311 -0.0093 0.0179 0.0054 ( 60.01%) -0.7747* H 8 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0003 -0.0003 -0.0277 -0.0040 -0.0040 204. (0.02125) BD*( 1)Si 2- C 3 ( 71.97%) 0.8484*Si 2 s( 25.00%)p 2.96( 74.03%)d 0.04( 0.97%) 0.0000 -0.0001 0.5000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.4968 0.0002 -0.0011 0.0000 0.0000 0.0001 -0.4968 -0.0002 0.0011 0.0000 0.0000 -0.0001 0.4968 0.0002 -0.0011 0.0000 0.0000 -0.0568 0.0005 0.0568 -0.0005 -0.0568 0.0005 0.0000 0.0000 0.0000 0.0000 ( 28.03%) -0.5294* C 3 s( 29.95%)p 2.32( 69.49%)d 0.02( 0.57%) 0.0001 0.5464 -0.0308 0.0013 0.0001 -0.4807 0.0243 0.0026 0.0003 0.4807 -0.0243 -0.0026 -0.0003 -0.4807 0.0243 0.0026 0.0003 -0.0429 0.0068 0.0429 -0.0068 -0.0429 0.0068 0.0000 0.0000 0.0000 0.0000 205. (0.02125) BD*( 1)Si 2- C 4 ( 71.97%) 0.8484*Si 2 s( 25.00%)p 2.96( 74.03%)d 0.04( 0.97%) 0.0000 -0.0001 0.5000 -0.0002 0.0000 0.0000 0.0000 0.0001 -0.4968 -0.0002 0.0011 0.0000 0.0000 0.0001 -0.4968 -0.0002 0.0011 0.0000 0.0000 0.0001 -0.4968 -0.0002 0.0011 0.0000 0.0000 0.0568 -0.0005 0.0568 -0.0005 0.0568 -0.0005 0.0000 0.0000 0.0000 0.0000 ( 28.03%) -0.5294* C 4 s( 29.95%)p 2.32( 69.49%)d 0.02( 0.57%) 0.0001 0.5464 -0.0308 0.0013 0.0001 0.4807 -0.0243 -0.0026 -0.0003 0.4807 -0.0243 -0.0026 -0.0003 0.4807 -0.0243 -0.0026 -0.0003 0.0429 -0.0068 0.0429 -0.0068 0.0429 -0.0068 0.0000 0.0000 0.0000 0.0000 206. (0.02125) BD*( 1)Si 2- C 5 ( 71.97%) 0.8484*Si 2 s( 25.00%)p 2.96( 74.03%)d 0.04( 0.97%) 0.0000 -0.0001 0.5000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.4968 0.0002 -0.0011 0.0000 0.0000 -0.0001 0.4968 0.0002 -0.0011 0.0000 0.0000 0.0001 -0.4968 -0.0002 0.0011 0.0000 0.0000 0.0568 -0.0005 -0.0568 0.0005 -0.0568 0.0005 0.0000 0.0000 0.0000 0.0000 ( 28.03%) -0.5294* C 5 s( 29.95%)p 2.32( 69.49%)d 0.02( 0.57%) 0.0001 0.5464 -0.0308 0.0013 0.0001 -0.4807 0.0243 0.0026 0.0003 -0.4807 0.0243 0.0026 0.0003 0.4807 -0.0243 -0.0026 -0.0003 0.0429 -0.0068 -0.0429 0.0068 -0.0429 0.0068 0.0000 0.0000 0.0000 0.0000 207. (0.00208) BD*( 1) C 3- H 9 ( 39.99%) 0.6323* C 3 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) 0.0001 -0.4827 -0.0147 0.0002 0.0000 0.1506 -0.0043 -0.0015 0.0004 -0.1506 0.0043 0.0015 -0.0004 -0.8479 -0.0181 -0.0022 0.0000 0.0085 -0.0011 0.0179 0.0007 -0.0179 -0.0007 0.0000 0.0000 -0.0359 -0.0107 ( 60.01%) -0.7747* H 9 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0003 -0.0003 -0.0040 0.0040 0.0277 208. (0.00208) BD*( 1) C 3- H10 ( 39.99%) 0.6323* C 3 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) -0.0001 0.4827 0.0147 -0.0002 0.0000 -0.1506 0.0043 0.0015 -0.0004 -0.8479 -0.0181 -0.0022 0.0000 -0.1506 0.0043 0.0015 -0.0004 0.0179 0.0007 0.0085 -0.0011 0.0179 0.0007 -0.0311 -0.0093 -0.0179 -0.0054 ( 60.01%) -0.7747* H10 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0003 0.0003 0.0040 0.0277 0.0040 209. (0.00208) BD*( 1) C 3- H11 ( 39.99%) 0.6323* C 3 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) 0.0001 -0.4827 -0.0147 0.0002 0.0000 -0.8479 -0.0181 -0.0022 0.0000 -0.1506 0.0043 0.0015 -0.0004 0.1506 -0.0043 -0.0015 0.0004 -0.0179 -0.0007 0.0179 0.0007 0.0085 -0.0011 -0.0311 -0.0093 0.0179 0.0054 ( 60.01%) -0.7747* H11 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0003 -0.0003 0.0277 0.0040 -0.0040 210. (0.00208) BD*( 1) C 4- H12 ( 39.99%) 0.6323* C 4 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) 0.0001 -0.4827 -0.0147 0.0002 0.0000 0.8479 0.0181 0.0022 0.0000 -0.1506 0.0043 0.0015 -0.0004 -0.1506 0.0043 0.0015 -0.0004 0.0179 0.0007 0.0179 0.0007 -0.0085 0.0011 -0.0311 -0.0093 0.0179 0.0054 ( 60.01%) -0.7747* H12 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0003 -0.0003 -0.0277 0.0040 0.0040 211. (0.00208) BD*( 1) C 4- H13 ( 39.99%) 0.6323* C 4 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) -0.0001 0.4827 0.0147 -0.0002 0.0000 0.1506 -0.0043 -0.0015 0.0004 0.1506 -0.0043 -0.0015 0.0004 -0.8479 -0.0181 -0.0022 0.0000 0.0085 -0.0011 -0.0179 -0.0007 -0.0179 -0.0007 0.0000 0.0000 0.0359 0.0107 ( 60.01%) -0.7747* H13 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0003 0.0003 -0.0040 -0.0040 0.0277 212. (0.00208) BD*( 1) C 4- H14 ( 39.99%) 0.6323* C 4 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) -0.0001 0.4827 0.0147 -0.0002 0.0000 0.1506 -0.0043 -0.0015 0.0004 -0.8479 -0.0181 -0.0022 0.0000 0.1506 -0.0043 -0.0015 0.0004 -0.0179 -0.0007 0.0085 -0.0011 -0.0179 -0.0007 -0.0311 -0.0093 -0.0179 -0.0054 ( 60.01%) -0.7747* H14 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0003 0.0003 -0.0040 0.0277 -0.0040 213. (0.00208) BD*( 1) C 5- H15 ( 39.99%) 0.6323* C 5 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) 0.0001 -0.4827 -0.0147 0.0002 0.0000 0.1506 -0.0043 -0.0015 0.0004 -0.8479 -0.0181 -0.0022 0.0000 -0.1506 0.0043 0.0015 -0.0004 0.0179 0.0007 0.0085 -0.0011 -0.0179 -0.0007 0.0311 0.0093 0.0179 0.0054 ( 60.01%) -0.7747* H15 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0003 -0.0003 -0.0040 0.0277 0.0040 214. (0.00208) BD*( 1) C 5- H16 ( 39.99%) 0.6323* C 5 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) 0.0001 -0.4827 -0.0147 0.0002 0.0000 -0.8479 -0.0181 -0.0022 0.0000 0.1506 -0.0043 -0.0015 0.0004 -0.1506 0.0043 0.0015 -0.0004 0.0179 0.0007 -0.0179 -0.0007 0.0085 -0.0011 -0.0311 -0.0093 0.0179 0.0054 ( 60.01%) -0.7747* H16 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0003 -0.0003 0.0277 -0.0040 0.0040 215. (0.00208) BD*( 1) C 5- H17 ( 39.99%) 0.6323* C 5 s( 23.32%)p 3.28( 76.47%)d 0.01( 0.21%) -0.0001 0.4827 0.0147 -0.0002 0.0000 -0.1506 0.0043 0.0015 -0.0004 -0.1506 0.0043 0.0015 -0.0004 -0.8479 -0.0181 -0.0022 0.0000 0.0085 -0.0011 0.0179 0.0007 0.0179 0.0007 0.0000 0.0000 0.0359 0.0107 ( 60.01%) -0.7747* H17 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0003 0.0003 0.0040 0.0040 0.0277 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =============================================================================== within unit 1 1. BD ( 1) C 1-Si 2 /201. BD*( 1) C 1- H 6 0.63 1.29 0.026 1. BD ( 1) C 1-Si 2 /202. BD*( 1) C 1- H 7 0.63 1.29 0.026 1. BD ( 1) C 1-Si 2 /203. BD*( 1) C 1- H 8 0.63 1.29 0.026 1. BD ( 1) C 1-Si 2 /204. BD*( 1)Si 2- C 3 2.44 1.12 0.047 1. BD ( 1) C 1-Si 2 /205. BD*( 1)Si 2- C 4 2.44 1.12 0.047 1. BD ( 1) C 1-Si 2 /206. BD*( 1)Si 2- C 5 2.44 1.12 0.047 2. BD ( 1) C 1- H 6 /204. BD*( 1)Si 2- C 3 0.87 1.14 0.028 3. BD ( 1) C 1- H 7 /206. BD*( 1)Si 2- C 5 0.87 1.14 0.028 4. BD ( 1) C 1- H 8 /205. BD*( 1)Si 2- C 4 0.87 1.14 0.028 5. BD ( 1)Si 2- C 3 /200. BD*( 1) C 1-Si 2 2.44 1.12 0.047 5. BD ( 1)Si 2- C 3 /205. BD*( 1)Si 2- C 4 2.44 1.12 0.047 5. BD ( 1)Si 2- C 3 /206. BD*( 1)Si 2- C 5 2.44 1.12 0.047 5. BD ( 1)Si 2- C 3 /207. BD*( 1) C 3- H 9 0.63 1.29 0.026 5. BD ( 1)Si 2- C 3 /208. BD*( 1) C 3- H10 0.63 1.29 0.026 5. BD ( 1)Si 2- C 3 /209. BD*( 1) C 3- H11 0.63 1.29 0.026 6. BD ( 1)Si 2- C 4 /200. BD*( 1) C 1-Si 2 2.44 1.12 0.047 6. BD ( 1)Si 2- C 4 /204. BD*( 1)Si 2- C 3 2.44 1.12 0.047 6. BD ( 1)Si 2- C 4 /206. BD*( 1)Si 2- C 5 2.44 1.12 0.047 6. BD ( 1)Si 2- C 4 /210. BD*( 1) C 4- H12 0.63 1.29 0.026 6. BD ( 1)Si 2- C 4 /211. BD*( 1) C 4- H13 0.63 1.29 0.026 6. BD ( 1)Si 2- C 4 /212. BD*( 1) C 4- H14 0.63 1.29 0.026 7. BD ( 1)Si 2- C 5 /200. BD*( 1) C 1-Si 2 2.44 1.12 0.047 7. BD ( 1)Si 2- C 5 /204. BD*( 1)Si 2- C 3 2.44 1.12 0.047 7. BD ( 1)Si 2- C 5 /205. BD*( 1)Si 2- C 4 2.44 1.12 0.047 7. BD ( 1)Si 2- C 5 /213. BD*( 1) C 5- H15 0.63 1.29 0.026 7. BD ( 1)Si 2- C 5 /214. BD*( 1) C 5- H16 0.63 1.29 0.026 7. BD ( 1)Si 2- C 5 /215. BD*( 1) C 5- H17 0.63 1.29 0.026 8. BD ( 1) C 3- H 9 /200. BD*( 1) C 1-Si 2 0.87 1.14 0.028 9. BD ( 1) C 3- H10 /205. BD*( 1)Si 2- C 4 0.87 1.14 0.028 10. BD ( 1) C 3- H11 /206. BD*( 1)Si 2- C 5 0.87 1.14 0.028 11. BD ( 1) C 4- H12 /200. BD*( 1) C 1-Si 2 0.87 1.14 0.028 12. BD ( 1) C 4- H13 /206. BD*( 1)Si 2- C 5 0.87 1.14 0.028 13. BD ( 1) C 4- H14 /204. BD*( 1)Si 2- C 3 0.87 1.14 0.028 14. BD ( 1) C 5- H15 /200. BD*( 1) C 1-Si 2 0.87 1.14 0.028 15. BD ( 1) C 5- H16 /204. BD*( 1)Si 2- C 3 0.87 1.14 0.028 16. BD ( 1) C 5- H17 /205. BD*( 1)Si 2- C 4 0.87 1.14 0.028 17. CR ( 1) C 1 /141. RY*( 2) H 6 0.54 13.80 0.077 17. CR ( 1) C 1 /146. RY*( 2) H 7 0.54 13.80 0.077 17. CR ( 1) C 1 /151. RY*( 2) H 8 0.54 13.80 0.077 19. CR ( 2)Si 2 /200. BD*( 1) C 1-Si 2 0.52 7.29 0.055 19. CR ( 2)Si 2 /204. BD*( 1)Si 2- C 3 0.52 7.29 0.055 19. CR ( 2)Si 2 /205. BD*( 1)Si 2- C 4 0.52 7.29 0.055 19. CR ( 2)Si 2 /206. BD*( 1)Si 2- C 5 0.52 7.29 0.055 23. CR ( 1) C 3 /156. RY*( 2) H 9 0.54 13.80 0.077 23. CR ( 1) C 3 /161. RY*( 2) H10 0.54 13.80 0.077 23. CR ( 1) C 3 /166. RY*( 2) H11 0.54 13.80 0.077 24. CR ( 1) C 4 /171. RY*( 2) H12 0.54 13.80 0.077 24. CR ( 1) C 4 /176. RY*( 2) H13 0.54 13.80 0.077 24. CR ( 1) C 4 /181. RY*( 2) H14 0.54 13.80 0.077 25. CR ( 1) C 5 /186. RY*( 2) H15 0.54 13.80 0.077 25. CR ( 1) C 5 /191. RY*( 2) H16 0.54 13.80 0.077 25. CR ( 1) C 5 /196. RY*( 2) H17 0.54 13.80 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H12Si) 1. BD ( 1) C 1-Si 2 1.98533 -0.65198 204(g),205(g),206(g),201(g) 202(g),203(g) 2. BD ( 1) C 1- H 6 1.99379 -0.66768 204(v) 3. BD ( 1) C 1- H 7 1.99379 -0.66768 206(v) 4. BD ( 1) C 1- H 8 1.99379 -0.66768 205(v) 5. BD ( 1)Si 2- C 3 1.98533 -0.65198 200(g),205(g),206(g),207(g) 208(g),209(g) 6. BD ( 1)Si 2- C 4 1.98533 -0.65198 200(g),204(g),206(g),210(g) 211(g),212(g) 7. BD ( 1)Si 2- C 5 1.98533 -0.65198 200(g),204(g),205(g),213(g) 214(g),215(g) 8. BD ( 1) C 3- H 9 1.99379 -0.66768 200(v) 9. BD ( 1) C 3- H10 1.99379 -0.66768 205(v) 10. BD ( 1) C 3- H11 1.99379 -0.66768 206(v) 11. BD ( 1) C 4- H12 1.99379 -0.66768 200(v) 12. BD ( 1) C 4- H13 1.99379 -0.66768 206(v) 13. BD ( 1) C 4- H14 1.99379 -0.66768 204(v) 14. BD ( 1) C 5- H15 1.99379 -0.66768 200(v) 15. BD ( 1) C 5- H16 1.99379 -0.66768 204(v) 16. BD ( 1) C 5- H17 1.99379 -0.66768 205(v) 17. CR ( 1) C 1 1.99946 -11.04324 141(v),146(v),151(v) 18. CR ( 1)Si 2 2.00000 -67.89596 19. CR ( 2)Si 2 1.99937 -6.82273 200(g),204(g),205(g),206(g) 20. CR ( 3)Si 2 1.99979 -4.20009 21. CR ( 4)Si 2 1.99979 -4.20009 22. CR ( 5)Si 2 1.99979 -4.20009 23. CR ( 1) C 3 1.99946 -11.04324 156(v),161(v),166(v) 24. CR ( 1) C 4 1.99946 -11.04324 171(v),176(v),181(v) 25. CR ( 1) C 5 1.99946 -11.04324 186(v),191(v),196(v) 26. RY*( 1) C 1 0.00085 1.60202 27. RY*( 2) C 1 0.00031 0.85922 28. RY*( 3) C 1 0.00031 0.85823 29. RY*( 4) C 1 0.00022 1.55639 30. RY*( 5) C 1 0.00009 1.16883 31. RY*( 6) C 1 0.00009 1.17406 32. RY*( 7) C 1 0.00003 1.05460 33. RY*( 8) C 1 0.00003 3.03229 34. RY*( 9) C 1 0.00003 1.07923 35. RY*(10) C 1 0.00003 0.95247 36. RY*(11) C 1 0.00001 1.44482 37. RY*(12) C 1 0.00000 3.44145 38. RY*(13) C 1 0.00000 23.12239 39. RY*(14) C 1 0.00000 3.85313 40. RY*(15) C 1 0.00000 3.41845 41. RY*(16) C 1 0.00000 3.82907 42. RY*(17) C 1 0.00000 3.41155 43. RY*(18) C 1 0.00000 3.85145 44. RY*(19) C 1 0.00000 1.50796 45. RY*(20) C 1 0.00000 3.62372 46. RY*(21) C 1 0.00001 1.39728 47. RY*(22) C 1 0.00000 3.48590 48. RY*( 1)Si 2 0.00161 2.03539 49. RY*( 2)Si 2 0.00161 2.03539 50. RY*( 3)Si 2 0.00161 2.03539 51. RY*( 4)Si 2 0.00133 1.31968 52. RY*( 5)Si 2 0.00133 1.31968 53. RY*( 6)Si 2 0.00116 1.36689 54. RY*( 7)Si 2 0.00116 1.36689 55. RY*( 8)Si 2 0.00116 1.36689 56. RY*( 9)Si 2 0.00090 2.92101 57. RY*(10)Si 2 0.00012 0.68446 58. RY*(11)Si 2 0.00002 5.24775 59. RY*(12)Si 2 0.00002 5.24775 60. RY*(13)Si 2 0.00002 5.24775 61. RY*(14)Si 2 0.00000 4.71327 62. RY*(15)Si 2 0.00000 1.16351 63. RY*(16)Si 2 0.00000 4.71327 64. RY*(17)Si 2 0.00000 137.19987 65. RY*(18)Si 2 0.00000 2.24373 66. RY*(19)Si 2 0.00000 4.77093 67. RY*(20)Si 2 0.00000 2.24373 68. RY*(21)Si 2 0.00000 1.16351 69. RY*(22)Si 2 0.00000 2.24373 70. RY*(23)Si 2 0.00000 4.71327 71. RY*(24)Si 2 0.00000 2.26768 72. RY*(25)Si 2 0.00000 1.16351 73. RY*(26)Si 2 0.00000 2.26768 74. RY*( 1) C 3 0.00085 1.60201 75. RY*( 2) C 3 0.00031 0.85922 76. RY*( 3) C 3 0.00031 0.85823 77. RY*( 4) C 3 0.00022 1.55639 78. RY*( 5) C 3 0.00009 1.16883 79. RY*( 6) C 3 0.00009 1.17406 80. RY*( 7) C 3 0.00003 1.05460 81. RY*( 8) C 3 0.00003 3.03229 82. RY*( 9) C 3 0.00003 1.07923 83. RY*(10) C 3 0.00003 0.95247 84. RY*(11) C 3 0.00001 1.44482 85. RY*(12) C 3 0.00000 3.44145 86. RY*(13) C 3 0.00000 23.12239 87. RY*(14) C 3 0.00000 3.85313 88. RY*(15) C 3 0.00000 3.41845 89. RY*(16) C 3 0.00000 3.82907 90. RY*(17) C 3 0.00000 3.41155 91. RY*(18) C 3 0.00000 3.85145 92. RY*(19) C 3 0.00000 1.50796 93. RY*(20) C 3 0.00000 3.62372 94. RY*(21) C 3 0.00001 1.39728 95. RY*(22) C 3 0.00000 3.48590 96. RY*( 1) C 4 0.00085 1.60201 97. RY*( 2) C 4 0.00031 0.85922 98. RY*( 3) C 4 0.00031 0.85823 99. RY*( 4) C 4 0.00022 1.55639 100. RY*( 5) C 4 0.00009 1.16883 101. RY*( 6) C 4 0.00009 1.17406 102. RY*( 7) C 4 0.00003 1.05460 103. RY*( 8) C 4 0.00003 3.03229 104. RY*( 9) C 4 0.00003 1.07923 105. RY*(10) C 4 0.00003 0.95247 106. RY*(11) C 4 0.00001 1.44482 107. RY*(12) C 4 0.00000 3.44145 108. RY*(13) C 4 0.00000 23.12239 109. RY*(14) C 4 0.00000 3.85313 110. RY*(15) C 4 0.00000 3.41845 111. RY*(16) C 4 0.00000 3.82907 112. RY*(17) C 4 0.00000 3.41155 113. RY*(18) C 4 0.00000 3.85145 114. RY*(19) C 4 0.00000 1.50796 115. RY*(20) C 4 0.00000 3.62372 116. RY*(21) C 4 0.00001 1.39728 117. RY*(22) C 4 0.00000 3.48590 118. RY*( 1) C 5 0.00085 1.60201 119. RY*( 2) C 5 0.00031 0.85922 120. RY*( 3) C 5 0.00031 0.85823 121. RY*( 4) C 5 0.00022 1.55639 122. RY*( 5) C 5 0.00009 1.16883 123. RY*( 6) C 5 0.00009 1.17406 124. RY*( 7) C 5 0.00003 1.05460 125. RY*( 8) C 5 0.00003 3.03229 126. RY*( 9) C 5 0.00003 1.07923 127. RY*(10) C 5 0.00003 0.95247 128. RY*(11) C 5 0.00001 1.44482 129. RY*(12) C 5 0.00000 3.44145 130. RY*(13) C 5 0.00000 23.12239 131. RY*(14) C 5 0.00000 3.85313 132. RY*(15) C 5 0.00000 3.41845 133. RY*(16) C 5 0.00000 3.82907 134. RY*(17) C 5 0.00000 3.41155 135. RY*(18) C 5 0.00000 3.85145 136. RY*(19) C 5 0.00000 1.50796 137. RY*(20) C 5 0.00000 3.62372 138. RY*(21) C 5 0.00001 1.39728 139. RY*(22) C 5 0.00000 3.48590 140. RY*( 1) H 6 0.00041 0.69779 141. RY*( 2) H 6 0.00009 2.75456 142. RY*( 3) H 6 0.00001 2.14105 143. RY*( 4) H 6 0.00001 2.14094 144. RY*( 5) H 6 0.00002 2.61975 145. RY*( 1) H 7 0.00041 0.69779 146. RY*( 2) H 7 0.00009 2.75456 147. RY*( 3) H 7 0.00001 2.14094 148. RY*( 4) H 7 0.00002 2.61973 149. RY*( 5) H 7 0.00001 2.14107 150. RY*( 1) H 8 0.00041 0.69779 151. RY*( 2) H 8 0.00009 2.75456 152. RY*( 3) H 8 0.00002 2.61971 153. RY*( 4) H 8 0.00001 2.14107 154. RY*( 5) H 8 0.00001 2.14096 155. RY*( 1) H 9 0.00041 0.69779 156. RY*( 2) H 9 0.00009 2.75456 157. RY*( 3) H 9 0.00001 2.14105 158. RY*( 4) H 9 0.00001 2.14094 159. RY*( 5) H 9 0.00002 2.61975 160. RY*( 1) H10 0.00041 0.69779 161. RY*( 2) H10 0.00009 2.75456 162. RY*( 3) H10 0.00001 2.14094 163. RY*( 4) H10 0.00002 2.61973 164. RY*( 5) H10 0.00001 2.14107 165. RY*( 1) H11 0.00041 0.69779 166. RY*( 2) H11 0.00009 2.75456 167. RY*( 3) H11 0.00002 2.61971 168. RY*( 4) H11 0.00001 2.14107 169. RY*( 5) H11 0.00001 2.14096 170. RY*( 1) H12 0.00041 0.69779 171. RY*( 2) H12 0.00009 2.75456 172. RY*( 3) H12 0.00002 2.61971 173. RY*( 4) H12 0.00001 2.14107 174. RY*( 5) H12 0.00001 2.14096 175. RY*( 1) H13 0.00041 0.69779 176. RY*( 2) H13 0.00009 2.75456 177. RY*( 3) H13 0.00001 2.14105 178. RY*( 4) H13 0.00001 2.14094 179. RY*( 5) H13 0.00002 2.61975 180. RY*( 1) H14 0.00041 0.69779 181. RY*( 2) H14 0.00009 2.75456 182. RY*( 3) H14 0.00001 2.14094 183. RY*( 4) H14 0.00002 2.61973 184. RY*( 5) H14 0.00001 2.14107 185. RY*( 1) H15 0.00041 0.69779 186. RY*( 2) H15 0.00009 2.75456 187. RY*( 3) H15 0.00001 2.14094 188. RY*( 4) H15 0.00002 2.61973 189. RY*( 5) H15 0.00001 2.14107 190. RY*( 1) H16 0.00041 0.69779 191. RY*( 2) H16 0.00009 2.75456 192. RY*( 3) H16 0.00002 2.61971 193. RY*( 4) H16 0.00001 2.14107 194. RY*( 5) H16 0.00001 2.14096 195. RY*( 1) H17 0.00041 0.69779 196. RY*( 2) H17 0.00009 2.75456 197. RY*( 3) H17 0.00001 2.14105 198. RY*( 4) H17 0.00001 2.14094 199. RY*( 5) H17 0.00002 2.61975 200. BD*( 1) C 1-Si 2 0.02125 0.47027 201. BD*( 1) C 1- H 6 0.00208 0.64194 202. BD*( 1) C 1- H 7 0.00208 0.64194 203. BD*( 1) C 1- H 8 0.00208 0.64194 204. BD*( 1)Si 2- C 3 0.02125 0.47027 205. BD*( 1)Si 2- C 4 0.02125 0.47027 206. BD*( 1)Si 2- C 5 0.02125 0.47027 207. BD*( 1) C 3- H 9 0.00208 0.64194 208. BD*( 1) C 3- H10 0.00208 0.64194 209. BD*( 1) C 3- H11 0.00208 0.64194 210. BD*( 1) C 4- H12 0.00208 0.64194 211. BD*( 1) C 4- H13 0.00208 0.64194 212. BD*( 1) C 4- H14 0.00208 0.64194 213. BD*( 1) C 5- H15 0.00208 0.64194 214. BD*( 1) C 5- H16 0.00208 0.64194 215. BD*( 1) C 5- H17 0.00208 0.64194 ------------------------------- Total Lewis 49.86340 ( 99.7268%) Valence non-Lewis 0.10998 ( 0.2200%) Rydberg non-Lewis 0.02662 ( 0.0532%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 NATURAL LOCALIZED MOLECULAR ORBITAL (NLMO) ANALYSIS: Lowest Lewis occupancy : 1.98533 e Highest Rydberg occupancy : 0.02125 e Maximum off-diagonal element of DM in NLMO basis: 0.52751E-09 Hybridization/Polarization Analysis of NLMOs in NAO Basis: NLMO/Occupancy/Percent from Parent NBO/ Atomic Hybrid Contributions ------------------------------------------------------------------------------- 1. (2.00000) 99.2651% BD ( 1) C 1-Si 2 71.460% C 1 s( 28.45%)p 2.49( 70.97%)d 0.02( 0.58%) 28.128% Si 2 s( 34.48%)p 1.88( 64.68%)d 0.02( 0.84%) 0.083% C 3 s( 40.80%)p 1.31( 53.44%)d 0.14( 5.76%) 0.083% C 4 s( 40.80%)p 1.31( 53.44%)d 0.14( 5.76%) 0.083% C 5 s( 40.81%)p 1.31( 53.43%)d 0.14( 5.76%) 0.018% H 6 s( 94.21%)p 0.06( 5.79%) 0.018% H 7 s( 94.21%)p 0.06( 5.79%) 0.018% H 8 s( 94.20%)p 0.06( 5.80%) 0.014% H10 s( 99.50%)p 0.01( 0.50%) 0.014% H11 s( 99.50%)p 0.01( 0.50%) 0.014% H13 s( 99.50%)p 0.01( 0.50%) 0.014% H14 s( 99.50%)p 0.01( 0.50%) 0.014% H16 s( 99.50%)p 0.01( 0.50%) 0.014% H17 s( 99.50%)p 0.01( 0.50%) 2. (2.00000) 99.6892% BD ( 1) C 1- H 6 59.836% C 1 s( 22.31%)p 3.47( 77.47%)d 0.01( 0.22%) 0.201% Si 2 s( 2.23%)p39.49( 88.26%)d 4.25( 9.51%) 0.035% C 3 s( 44.92%)p 0.98( 43.86%)d 0.25( 11.23%) 0.019% C 4 s( 31.42%)p 2.06( 64.81%)d 0.12( 3.77%) 0.019% C 5 s( 31.39%)p 2.07( 64.85%)d 0.12( 3.77%) 39.862% H 6 s( 99.92%)p 0.00( 0.08%) 3. (2.00000) 99.6892% BD ( 1) C 1- H 7 59.836% C 1 s( 22.31%)p 3.47( 77.47%)d 0.01( 0.22%) 0.201% Si 2 s( 2.24%)p39.47( 88.26%)d 4.25( 9.50%) 0.019% C 3 s( 31.49%)p 2.06( 64.74%)d 0.12( 3.77%) 0.019% C 4 s( 31.56%)p 2.05( 64.67%)d 0.12( 3.76%) 0.035% C 5 s( 44.81%)p 0.98( 43.95%)d 0.25( 11.24%) 39.862% H 7 s( 99.92%)p 0.00( 0.08%) 4. (2.00000) 99.6892% BD ( 1) C 1- H 8 59.836% C 1 s( 22.31%)p 3.47( 77.47%)d 0.01( 0.22%) 0.201% Si 2 s( 2.24%)p39.45( 88.26%)d 4.25( 9.50%) 0.019% C 3 s( 31.66%)p 2.04( 64.58%)d 0.12( 3.76%) 0.035% C 4 s( 44.83%)p 0.98( 43.94%)d 0.25( 11.23%) 0.019% C 5 s( 31.57%)p 2.05( 64.66%)d 0.12( 3.77%) 39.862% H 8 s( 99.92%)p 0.00( 0.08%) 5. (2.00000) 99.2651% BD ( 1)Si 2- C 3 0.083% C 1 s( 40.80%)p 1.31( 53.44%)d 0.14( 5.76%) 28.128% Si 2 s( 34.48%)p 1.88( 64.68%)d 0.02( 0.84%) 71.460% C 3 s( 28.45%)p 2.49( 70.97%)d 0.02( 0.58%) 0.083% C 4 s( 40.81%)p 1.31( 53.43%)d 0.14( 5.76%) 0.083% C 5 s( 40.80%)p 1.31( 53.44%)d 0.14( 5.76%) 0.014% H 7 s( 99.50%)p 0.01( 0.50%) 0.014% H 8 s( 99.50%)p 0.01( 0.50%) 0.018% H 9 s( 94.21%)p 0.06( 5.79%) 0.018% H10 s( 94.21%)p 0.06( 5.79%) 0.018% H11 s( 94.20%)p 0.06( 5.80%) 0.014% H12 s( 99.50%)p 0.01( 0.50%) 0.014% H13 s( 99.50%)p 0.01( 0.50%) 0.014% H15 s( 99.50%)p 0.01( 0.50%) 0.014% H17 s( 99.50%)p 0.01( 0.50%) 6. (2.00000) 99.2651% BD ( 1)Si 2- C 4 0.083% C 1 s( 40.80%)p 1.31( 53.44%)d 0.14( 5.76%) 28.128% Si 2 s( 34.48%)p 1.88( 64.68%)d 0.02( 0.84%) 0.083% C 3 s( 40.81%)p 1.31( 53.43%)d 0.14( 5.76%) 71.460% C 4 s( 28.45%)p 2.49( 70.97%)d 0.02( 0.58%) 0.083% C 5 s( 40.80%)p 1.31( 53.44%)d 0.14( 5.76%) 0.014% H 6 s( 99.50%)p 0.01( 0.50%) 0.014% H 7 s( 99.50%)p 0.01( 0.50%) 0.014% H 9 s( 99.50%)p 0.01( 0.50%) 0.014% H11 s( 99.50%)p 0.01( 0.50%) 0.018% H12 s( 94.20%)p 0.06( 5.80%) 0.018% H13 s( 94.21%)p 0.06( 5.79%) 0.018% H14 s( 94.21%)p 0.06( 5.79%) 0.014% H15 s( 99.50%)p 0.01( 0.50%) 0.014% H16 s( 99.50%)p 0.01( 0.50%) 7. (2.00000) 99.2651% BD ( 1)Si 2- C 5 0.083% C 1 s( 40.81%)p 1.31( 53.43%)d 0.14( 5.76%) 28.128% Si 2 s( 34.48%)p 1.88( 64.68%)d 0.02( 0.84%) 0.083% C 3 s( 40.80%)p 1.31( 53.44%)d 0.14( 5.76%) 0.083% C 4 s( 40.80%)p 1.31( 53.44%)d 0.14( 5.76%) 71.460% C 5 s( 28.45%)p 2.49( 70.97%)d 0.02( 0.58%) 0.014% H 6 s( 99.50%)p 0.01( 0.50%) 0.014% H 8 s( 99.50%)p 0.01( 0.50%) 0.014% H 9 s( 99.50%)p 0.01( 0.50%) 0.014% H10 s( 99.50%)p 0.01( 0.50%) 0.014% H12 s( 99.50%)p 0.01( 0.50%) 0.014% H14 s( 99.50%)p 0.01( 0.50%) 0.018% H15 s( 94.21%)p 0.06( 5.79%) 0.018% H16 s( 94.20%)p 0.06( 5.80%) 0.018% H17 s( 94.21%)p 0.06( 5.79%) 8. (2.00000) 99.6892% BD ( 1) C 3- H 9 0.035% C 1 s( 44.92%)p 0.98( 43.86%)d 0.25( 11.23%) 0.201% Si 2 s( 2.23%)p39.49( 88.26%)d 4.25( 9.51%) 59.836% C 3 s( 22.31%)p 3.47( 77.47%)d 0.01( 0.22%) 0.019% C 4 s( 31.39%)p 2.07( 64.85%)d 0.12( 3.77%) 0.019% C 5 s( 31.42%)p 2.06( 64.81%)d 0.12( 3.77%) 39.862% H 9 s( 99.92%)p 0.00( 0.08%) 9. (2.00000) 99.6892% BD ( 1) C 3- H10 0.019% C 1 s( 31.49%)p 2.06( 64.74%)d 0.12( 3.77%) 0.201% Si 2 s( 2.24%)p39.47( 88.26%)d 4.25( 9.50%) 59.836% C 3 s( 22.31%)p 3.47( 77.47%)d 0.01( 0.22%) 0.035% C 4 s( 44.81%)p 0.98( 43.95%)d 0.25( 11.24%) 0.019% C 5 s( 31.56%)p 2.05( 64.67%)d 0.12( 3.76%) 39.862% H10 s( 99.92%)p 0.00( 0.08%) 10. (2.00000) 99.6892% BD ( 1) C 3- H11 0.019% C 1 s( 31.66%)p 2.04( 64.58%)d 0.12( 3.76%) 0.201% Si 2 s( 2.24%)p39.45( 88.26%)d 4.25( 9.50%) 59.836% C 3 s( 22.31%)p 3.47( 77.47%)d 0.01( 0.22%) 0.019% C 4 s( 31.57%)p 2.05( 64.66%)d 0.12( 3.77%) 0.035% C 5 s( 44.83%)p 0.98( 43.94%)d 0.25( 11.23%) 39.862% H11 s( 99.92%)p 0.00( 0.08%) 11. (2.00000) 99.6892% BD ( 1) C 4- H12 0.035% C 1 s( 44.83%)p 0.98( 43.94%)d 0.25( 11.23%) 0.201% Si 2 s( 2.24%)p39.45( 88.26%)d 4.25( 9.50%) 0.019% C 3 s( 31.57%)p 2.05( 64.66%)d 0.12( 3.77%) 59.836% C 4 s( 22.31%)p 3.47( 77.47%)d 0.01( 0.22%) 0.019% C 5 s( 31.66%)p 2.04( 64.58%)d 0.12( 3.76%) 39.862% H12 s( 99.92%)p 0.00( 0.08%) 12. (2.00000) 99.6893% BD ( 1) C 4- H13 0.019% C 1 s( 31.42%)p 2.06( 64.81%)d 0.12( 3.77%) 0.201% Si 2 s( 2.23%)p39.49( 88.26%)d 4.25( 9.51%) 0.019% C 3 s( 31.39%)p 2.07( 64.85%)d 0.12( 3.77%) 59.836% C 4 s( 22.31%)p 3.47( 77.47%)d 0.01( 0.22%) 0.035% C 5 s( 44.92%)p 0.98( 43.86%)d 0.25( 11.23%) 39.862% H13 s( 99.92%)p 0.00( 0.08%) 13. (2.00000) 99.6892% BD ( 1) C 4- H14 0.019% C 1 s( 31.56%)p 2.05( 64.67%)d 0.12( 3.76%) 0.201% Si 2 s( 2.24%)p39.47( 88.26%)d 4.25( 9.50%) 0.035% C 3 s( 44.81%)p 0.98( 43.95%)d 0.25( 11.24%) 59.836% C 4 s( 22.31%)p 3.47( 77.47%)d 0.01( 0.22%) 0.019% C 5 s( 31.49%)p 2.06( 64.74%)d 0.12( 3.77%) 39.862% H14 s( 99.92%)p 0.00( 0.08%) 14. (2.00000) 99.6892% BD ( 1) C 5- H15 0.035% C 1 s( 44.81%)p 0.98( 43.95%)d 0.25( 11.24%) 0.201% Si 2 s( 2.24%)p39.47( 88.26%)d 4.25( 9.50%) 0.019% C 3 s( 31.56%)p 2.05( 64.67%)d 0.12( 3.76%) 0.019% C 4 s( 31.49%)p 2.06( 64.74%)d 0.12( 3.77%) 59.836% C 5 s( 22.31%)p 3.47( 77.47%)d 0.01( 0.22%) 39.862% H15 s( 99.92%)p 0.00( 0.08%) 15. (2.00000) 99.6892% BD ( 1) C 5- H16 0.019% C 1 s( 31.57%)p 2.05( 64.66%)d 0.12( 3.77%) 0.201% Si 2 s( 2.24%)p39.45( 88.26%)d 4.25( 9.50%) 0.035% C 3 s( 44.83%)p 0.98( 43.94%)d 0.25( 11.23%) 0.019% C 4 s( 31.65%)p 2.04( 64.58%)d 0.12( 3.76%) 59.836% C 5 s( 22.31%)p 3.47( 77.47%)d 0.01( 0.22%) 39.862% H16 s( 99.92%)p 0.00( 0.08%) 16. (2.00000) 99.6893% BD ( 1) C 5- H17 0.019% C 1 s( 31.39%)p 2.07( 64.85%)d 0.12( 3.77%) 0.201% Si 2 s( 2.23%)p39.49( 88.26%)d 4.25( 9.51%) 0.019% C 3 s( 31.42%)p 2.06( 64.81%)d 0.12( 3.77%) 0.035% C 4 s( 44.92%)p 0.98( 43.86%)d 0.25( 11.23%) 59.836% C 5 s( 22.31%)p 3.47( 77.47%)d 0.01( 0.22%) 39.862% H17 s( 99.92%)p 0.00( 0.08%) 17. (2.00000) 99.9729% CR ( 1) C 1 99.975% C 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 18. (2.00000) 100.0000% CR ( 1)Si 2 100.000% Si 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 19. (2.00000) 99.9686% CR ( 2)Si 2 99.969% Si 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 20. (2.00000) 99.9893% CR ( 3)Si 2 99.990% Si 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (2.00000) 99.9893% CR ( 4)Si 2 99.990% Si 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (2.00000) 99.9893% CR ( 5)Si 2 99.990% Si 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 23. (2.00000) 99.9729% CR ( 1) C 3 99.975% C 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 24. (2.00000) 99.9729% CR ( 1) C 4 99.975% C 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 25. (2.00000) 99.9729% CR ( 1) C 5 99.975% C 5 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) Individual LMO bond orders greater than 0.002 in magnitude, with the overlap between the hybrids in the NLMO given: Atom I / Atom J / NLMO / Bond Order / Hybrid Overlap / 1 2 1 0.5625589 0.8039654 1 2 2 0.0040158 0.3077153 1 2 3 0.0040167 0.3076991 1 2 4 0.0040172 0.3077060 1 6 2 0.7972338 0.8158100 1 7 3 0.7972340 0.8158141 1 8 4 0.7972332 0.8158144 2 3 5 0.5625589 0.8039654 2 3 8 0.0040158 0.3077153 2 3 9 0.0040167 0.3076992 2 3 10 0.0040172 0.3077060 2 4 6 0.5625589 0.8039654 2 4 11 0.0040172 0.3077060 2 4 12 0.0040158 0.3077153 2 4 13 0.0040167 0.3076992 2 5 7 0.5625589 0.8039654 2 5 14 0.0040167 0.3076992 2 5 15 0.0040172 0.3077060 2 5 16 0.0040158 0.3077153 2 6 2 0.0040158 0.1457320 2 7 3 0.0040167 0.1457118 2 8 4 0.0040172 0.1457235 2 9 8 0.0040158 0.1457320 2 10 9 0.0040167 0.1457118 2 11 10 0.0040172 0.1457236 2 12 11 0.0040172 0.1457235 2 13 12 0.0040158 0.1457319 2 14 13 0.0040167 0.1457118 2 15 14 0.0040167 0.1457118 2 16 15 0.0040172 0.1457235 2 17 16 0.0040158 0.1457319 3 9 8 0.7972338 0.8158100 3 10 9 0.7972340 0.8158141 3 11 10 0.7972332 0.8158144 4 12 11 0.7972333 0.8158144 4 13 12 0.7972338 0.8158100 4 14 13 0.7972340 0.8158141 5 15 14 0.7972341 0.8158141 5 16 15 0.7972333 0.8158144 5 17 16 0.7972338 0.8158100 Atom-Atom Net Linear NLMO/NPA Bond Orders: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.5747 0.0030 0.0030 0.0030 0.7971 0.7971 0.7971 0.0001 2. Si 0.5747 0.0000 0.5747 0.5747 0.5747 0.0033 0.0033 0.0033 0.0033 3. C 0.0030 0.5747 0.0000 0.0030 0.0030 0.0001 -0.0005 -0.0005 0.7971 4. C 0.0030 0.5747 0.0030 0.0000 0.0030 -0.0005 -0.0005 0.0001 -0.0005 5. C 0.0030 0.5747 0.0030 0.0030 0.0000 -0.0005 0.0001 -0.0005 -0.0005 6. H 0.7971 0.0033 0.0001 -0.0005 -0.0005 0.0000 0.0002 0.0002 -0.0008 7. H 0.7971 0.0033 -0.0005 -0.0005 0.0001 0.0002 0.0000 0.0002 0.0004 8. H 0.7971 0.0033 -0.0005 0.0001 -0.0005 0.0002 0.0002 0.0000 0.0004 9. H 0.0001 0.0033 0.7971 -0.0005 -0.0005 -0.0008 0.0004 0.0004 0.0000 10. H -0.0005 0.0033 0.7971 0.0001 -0.0005 0.0004 -0.0009 -0.0005 0.0002 11. H -0.0005 0.0033 0.7971 -0.0005 0.0001 0.0004 -0.0005 -0.0009 0.0002 12. H 0.0001 0.0033 -0.0005 0.7971 -0.0005 0.0004 0.0004 -0.0008 -0.0005 13. H -0.0005 0.0033 -0.0005 0.7971 0.0001 -0.0009 -0.0005 0.0004 -0.0009 14. H -0.0005 0.0033 0.0001 0.7971 -0.0005 -0.0005 -0.0009 0.0004 0.0004 15. H 0.0001 0.0033 -0.0005 -0.0005 0.7971 0.0004 -0.0008 0.0004 -0.0005 16. H -0.0005 0.0033 0.0001 -0.0005 0.7971 -0.0005 0.0004 -0.0009 0.0004 17. H -0.0005 0.0033 -0.0005 0.0001 0.7971 -0.0009 0.0004 -0.0005 -0.0009 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C -0.0005 -0.0005 0.0001 -0.0005 -0.0005 0.0001 -0.0005 -0.0005 2. Si 0.0033 0.0033 0.0033 0.0033 0.0033 0.0033 0.0033 0.0033 3. C 0.7971 0.7971 -0.0005 -0.0005 0.0001 -0.0005 0.0001 -0.0005 4. C 0.0001 -0.0005 0.7971 0.7971 0.7971 -0.0005 -0.0005 0.0001 5. C -0.0005 0.0001 -0.0005 0.0001 -0.0005 0.7971 0.7971 0.7971 6. H 0.0004 0.0004 0.0004 -0.0009 -0.0005 0.0004 -0.0005 -0.0009 7. H -0.0009 -0.0005 0.0004 -0.0005 -0.0009 -0.0008 0.0004 0.0004 8. H -0.0005 -0.0009 -0.0008 0.0004 0.0004 0.0004 -0.0009 -0.0005 9. H 0.0002 0.0002 -0.0005 -0.0009 0.0004 -0.0005 0.0004 -0.0009 10. H 0.0000 0.0002 0.0004 0.0004 -0.0008 -0.0009 0.0004 -0.0005 11. H 0.0002 0.0000 -0.0009 -0.0005 0.0004 0.0004 -0.0008 0.0004 12. H 0.0004 -0.0009 0.0000 0.0002 0.0002 -0.0005 -0.0009 0.0004 13. H 0.0004 -0.0005 0.0002 0.0000 0.0002 0.0004 0.0004 -0.0008 14. H -0.0008 0.0004 0.0002 0.0002 0.0000 -0.0009 -0.0005 0.0004 15. H -0.0009 0.0004 -0.0005 0.0004 -0.0009 0.0000 0.0002 0.0002 16. H 0.0004 -0.0008 -0.0009 0.0004 -0.0005 0.0002 0.0000 0.0002 17. H -0.0005 0.0004 0.0004 -0.0008 0.0004 0.0002 0.0002 0.0000 Linear NLMO/NPA Bond Orders, Totals by Atom: Atom 1 ---- ------ 1. C 2.9722 2. Si 2.3381 3. C 2.9722 4. C 2.9722 5. C 2.9722 6. H 0.7977 7. H 0.7977 8. H 0.7978 9. H 0.7977 10. H 0.7977 11. H 0.7978 12. H 0.7978 13. H 0.7977 14. H 0.7977 15. H 0.7977 16. H 0.7978 17. H 0.7977 Dipole moment analysis: [Print threshold: Net dipole > 0.02 Debye] NLMO bond dipole NBO bond dipole ------------------------- ------------------------ Orbital x y z Total x y z Total =============================================================================== 1. BD ( 1) C 1-Si 2 1.38 -1.38 -1.38 2.39 1.43 -1.43 -1.43 2.48 deloc 204: -0.07 0.07 -0.10 0.14 deloc 205: 0.10 0.07 0.07 0.14 deloc 206: -0.07 -0.10 0.07 0.14 deloc 201: 0.02 -0.02 0.04 0.04 deloc 202: 0.02 0.04 -0.02 0.04 deloc 203: -0.04 -0.02 -0.02 0.04 2. BD ( 1) C 1- H 6 -0.35 0.35 -1.69 1.76 -0.29 0.29 -1.73 1.78 deloc 204: -0.02 0.02 0.03 0.04 deloc 200: 0.02 -0.02 -0.02 0.04 deloc 202: 0.01 0.03 0.00 0.03 deloc 203: -0.03 -0.01 0.00 0.03 deloc 205: 0.00 0.02 0.02 0.02 deloc 206: -0.02 0.00 0.02 0.02 3. BD ( 1) C 1- H 7 -0.35 -1.69 0.35 1.76 -0.29 -1.73 0.29 1.78 deloc 206: -0.02 0.03 0.02 0.04 deloc 200: 0.02 -0.02 -0.02 0.04 deloc 201: 0.01 0.00 0.03 0.03 deloc 203: -0.03 0.00 -0.01 0.03 deloc 204: -0.02 0.02 0.00 0.02 deloc 205: 0.00 0.02 0.02 0.02 4. BD ( 1) C 1- H 8 1.69 0.35 0.35 1.76 1.73 0.29 0.29 1.78 deloc 205: -0.03 0.02 0.02 0.04 deloc 200: 0.02 -0.02 -0.02 0.04 deloc 201: 0.00 -0.01 0.03 0.03 deloc 202: 0.00 0.03 -0.01 0.03 deloc 204: -0.02 0.02 0.00 0.02 deloc 206: -0.02 0.00 0.02 0.02 5. BD ( 1)Si 2- C 3 -1.38 1.38 -1.38 2.39 -1.43 1.43 -1.43 2.48 deloc 200: 0.07 -0.07 -0.10 0.14 deloc 205: 0.07 0.10 0.07 0.14 deloc 206: -0.10 -0.07 0.07 0.14 deloc 207: -0.02 0.02 0.04 0.04 deloc 208: -0.02 -0.04 -0.02 0.04 deloc 209: 0.04 0.02 -0.02 0.04 6. BD ( 1)Si 2- C 4 1.38 1.38 1.38 2.39 1.43 1.43 1.43 2.48 deloc 200: 0.10 -0.07 -0.07 0.14 deloc 204: -0.07 0.10 -0.07 0.14 deloc 206: -0.07 -0.07 0.10 0.14 deloc 210: -0.04 0.02 0.02 0.04 deloc 211: 0.02 0.02 -0.04 0.04 deloc 212: 0.02 -0.04 0.02 0.04 7. BD ( 1)Si 2- C 5 -1.38 -1.38 1.38 2.39 -1.43 -1.43 1.43 2.48 deloc 200: 0.07 -0.10 -0.07 0.14 deloc 204: -0.10 0.07 -0.07 0.14 deloc 205: 0.07 0.07 0.10 0.14 deloc 213: -0.02 0.04 0.02 0.04 deloc 214: 0.04 -0.02 0.02 0.04 deloc 215: -0.02 -0.02 -0.04 0.04 8. BD ( 1) C 3- H 9 0.35 -0.35 -1.69 1.76 0.29 -0.29 -1.73 1.78 deloc 200: 0.02 -0.02 0.03 0.04 deloc 204: -0.02 0.02 -0.02 0.04 deloc 208: -0.01 -0.03 0.00 0.03 deloc 209: 0.03 0.01 0.00 0.03 deloc 205: 0.02 0.00 0.02 0.02 deloc 206: 0.00 -0.02 0.02 0.02 9. BD ( 1) C 3- H10 0.35 1.69 0.35 1.76 0.29 1.73 0.29 1.78 deloc 205: 0.02 -0.03 0.02 0.04 deloc 204: -0.02 0.02 -0.02 0.04 deloc 207: -0.01 0.00 0.03 0.03 deloc 209: 0.03 0.00 -0.01 0.03 deloc 200: 0.02 -0.02 0.00 0.02 deloc 206: 0.00 -0.02 0.02 0.02 10. BD ( 1) C 3- H11 -1.69 -0.35 0.35 1.76 -1.73 -0.29 0.29 1.78 deloc 206: 0.03 -0.02 0.02 0.04 deloc 204: -0.02 0.02 -0.02 0.04 deloc 207: 0.00 0.01 0.03 0.03 deloc 208: 0.00 -0.03 -0.01 0.03 deloc 200: 0.02 -0.02 0.00 0.02 deloc 205: 0.02 0.00 0.02 0.02 11. BD ( 1) C 4- H12 1.69 -0.35 -0.35 1.76 1.73 -0.29 -0.29 1.78 deloc 200: -0.03 -0.02 -0.02 0.04 deloc 205: 0.02 0.02 0.02 0.04 deloc 211: 0.00 0.01 -0.03 0.03 deloc 212: 0.00 -0.03 0.01 0.03 deloc 204: -0.02 0.00 -0.02 0.02 deloc 206: -0.02 -0.02 0.00 0.02 12. BD ( 1) C 4- H13 -0.35 -0.35 1.69 1.76 -0.29 -0.29 1.73 1.78 deloc 206: -0.02 -0.02 -0.03 0.04 deloc 205: 0.02 0.02 0.02 0.04 deloc 210: -0.03 0.01 0.00 0.03 deloc 212: 0.01 -0.03 0.00 0.03 deloc 200: 0.00 -0.02 -0.02 0.02 deloc 204: -0.02 0.00 -0.02 0.02 13. BD ( 1) C 4- H14 -0.35 1.69 -0.35 1.76 -0.29 1.73 -0.29 1.78 deloc 204: -0.02 -0.03 -0.02 0.04 deloc 205: 0.02 0.02 0.02 0.04 deloc 210: -0.03 0.00 0.01 0.03 deloc 211: 0.01 0.00 -0.03 0.03 deloc 200: 0.00 -0.02 -0.02 0.02 deloc 206: -0.02 -0.02 0.00 0.02 14. BD ( 1) C 5- H15 0.35 -1.69 -0.35 1.76 0.29 -1.73 -0.29 1.78 deloc 200: 0.02 0.03 -0.02 0.04 deloc 206: -0.02 -0.02 0.02 0.04 deloc 214: 0.03 0.00 0.01 0.03 deloc 215: -0.01 0.00 -0.03 0.03 deloc 204: 0.00 0.02 -0.02 0.02 deloc 205: 0.02 0.02 0.00 0.02 15. BD ( 1) C 5- H16 -1.69 0.35 -0.35 1.76 -1.73 0.29 -0.29 1.78 deloc 204: 0.03 0.02 -0.02 0.04 deloc 206: -0.02 -0.02 0.02 0.04 deloc 213: 0.00 0.03 0.01 0.03 deloc 215: 0.00 -0.01 -0.03 0.03 deloc 200: 0.02 0.00 -0.02 0.02 deloc 205: 0.02 0.02 0.00 0.02 16. BD ( 1) C 5- H17 0.35 0.35 1.69 1.76 0.29 0.29 1.73 1.78 deloc 205: 0.02 0.02 -0.03 0.04 deloc 206: -0.02 -0.02 0.02 0.04 deloc 213: -0.01 0.03 0.00 0.03 deloc 214: 0.03 -0.01 0.00 0.03 deloc 200: 0.02 0.00 -0.02 0.02 deloc 204: 0.00 0.02 -0.02 0.02 17. CR ( 1) C 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18. CR ( 1)Si 2 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19. CR ( 2)Si 2 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20. CR ( 3)Si 2 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21. CR ( 4)Si 2 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22. CR ( 5)Si 2 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23. CR ( 1) C 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24. CR ( 1) C 4 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25. CR ( 1) C 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ---------------------------------------------------- Net dipole moment 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Delocalization correction 0.00 0.00 0.00 0.00 ---------------------------------------------------- Total dipole moment 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 SUMMARY: Total Natural Atomic and Molecular Charges and Atomic Hybridizations Atom Natural Charge Valence Populations ---- -------------- -------------------------------------------- S P D F G Unit 1: C 1 Q = -1.02847 e 1.2115 3.8009 0.0167 ratio 1.000 : 3.137 : 0.014 Si 2 Q = 1.70211 e 0.7771 1.4985 0.0235 ratio 1.000 : 1.928 : 0.030 C 3 Q = -1.02847 e 1.2115 3.8009 0.0167 ratio 1.000 : 3.137 : 0.014 C 4 Q = -1.02847 e 1.2115 3.8009 0.0167 ratio 1.000 : 3.137 : 0.014 C 5 Q = -1.02847 e 1.2115 3.8009 0.0167 ratio 1.000 : 3.137 : 0.014 H 6 Q = 0.20098 e 0.7983 0.0007 ratio 1.000 : 0.001 H 7 Q = 0.20098 e 0.7983 0.0007 ratio 1.000 : 0.001 H 8 Q = 0.20098 e 0.7983 0.0007 ratio 1.000 : 0.001 H 9 Q = 0.20098 e 0.7983 0.0007 ratio 1.000 : 0.001 H 10 Q = 0.20098 e 0.7983 0.0007 ratio 1.000 : 0.001 H 11 Q = 0.20098 e 0.7983 0.0007 ratio 1.000 : 0.001 H 12 Q = 0.20098 e 0.7983 0.0007 ratio 1.000 : 0.001 H 13 Q = 0.20098 e 0.7983 0.0007 ratio 1.000 : 0.001 H 14 Q = 0.20098 e 0.7983 0.0007 ratio 1.000 : 0.001 H 15 Q = 0.20098 e 0.7983 0.0007 ratio 1.000 : 0.001 H 16 Q = 0.20098 e 0.7983 0.0007 ratio 1.000 : 0.001 H 17 Q = 0.20098 e 0.7983 0.0007 ratio 1.000 : 0.001 Total, unit 1 0.000000 Grand Total 0.000000 Test job not archived. 1\1\GINC-GWDU43\SP\RHF\6-311+G(2d,p)\C4H12Si1\CSTEINB3\25-Nov-1998\0\\ #T RHF/6-311+G(2D,P) GEOM=ALLCHECK GUESS=READ NMR TEST\\TMS, Opt + NMR \\0,1\C,0.000000016,0.,-1.9100213469\Si,0.,0.,0.\C,1.8007853901,0.,0.6 366737973\C,-0.900392703,1.5595258992,0.6366737748\C,-0.900392703,-1.5 595258992,0.6366737748\H,1.0187603267,0.,-2.3153694005\H,-0.5093801343 ,-0.8822723065,-2.3153694133\H,-0.5093801343,0.8822723065,-2.315369413 3\H,2.5225379842,0.,-0.1887066049\H,2.0131578184,0.8822723065,1.252038 0343\H,2.0131578184,-0.8822723065,1.2520380343\H,-1.2612689897,2.18458 19749,-0.1887066365\H,-1.7706491554,1.3023096684,1.2520380027\H,-0.242 5086944,2.1845819749,1.2520380155\H,-1.2612689897,-2.1845819749,-0.188 7066365\H,-0.2425086944,-2.1845819749,1.2520380155\H,-1.7706491554,-1. 3023096684,1.2520380027\\Version=SGI-G94RevD.4\HF=-447.4768801\RMSD=9. 742e-09\Dipole=0.,0.,0.\PG=TD [O(Si1),4C3(C1),6SGD(H2)]\\@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 1 hours 31 minutes 9.4 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 94