Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000040 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.055798D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5116 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0905 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5139 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0897 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0905 -DE/DX = 0.0 ! ! R12 R(6,16) 1.5139 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.5264 -DE/DX = 0.0 ! ! R16 R(13,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.3235 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9437 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.067 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9437 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.067 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.459 -DE/DX = 0.0 ! ! A7 A(7,5,8) 110.2445 -DE/DX = 0.0 ! ! A8 A(7,5,9) 110.2838 -DE/DX = 0.0 ! ! A9 A(7,5,16) 109.027 -DE/DX = 0.0 ! ! A10 A(8,5,9) 110.0987 -DE/DX = 0.0 ! ! A11 A(8,5,16) 108.2877 -DE/DX = 0.0 ! ! A12 A(9,5,16) 108.8524 -DE/DX = 0.0 ! ! A13 A(10,6,11) 110.2445 -DE/DX = 0.0 ! ! A14 A(10,6,12) 110.0987 -DE/DX = 0.0 ! ! A15 A(10,6,16) 108.2877 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.2838 -DE/DX = 0.0 ! ! A17 A(11,6,16) 109.027 -DE/DX = 0.0 ! ! A18 A(12,6,16) 108.8524 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7305 -DE/DX = 0.0 ! ! A20 A(14,13,16) 107.7751 -DE/DX = 0.0 ! ! A21 A(14,13,17) 110.3649 -DE/DX = 0.0 ! ! A22 A(15,13,16) 107.7751 -DE/DX = 0.0 ! ! A23 A(15,13,17) 110.3649 -DE/DX = 0.0 ! ! A24 A(16,13,17) 111.7233 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.5003 -DE/DX = 0.0 ! ! A26 A(1,16,6) 109.5003 -DE/DX = 0.0 ! ! A27 A(1,16,13) 107.9662 -DE/DX = 0.0 ! ! A28 A(5,16,6) 109.6476 -DE/DX = 0.0 ! ! A29 A(5,16,13) 110.1002 -DE/DX = 0.0 ! ! A30 A(6,16,13) 110.1002 -DE/DX = 0.0 ! ! A31 L(13,17,18,7,-1) 178.9917 -DE/DX = 0.0 ! ! A32 L(13,17,18,7,-2) 180.5679 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 179.8514 -DE/DX = 0.0 ! ! D2 D(2,1,16,6) 59.5995 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -60.2746 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -59.5995 -DE/DX = 0.0 ! ! D5 D(3,1,16,6) -179.8514 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 60.2746 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 60.126 -DE/DX = 0.0 ! ! D8 D(4,1,16,6) -60.126 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) 180.0 -DE/DX = 0.0 ! ! D10 D(7,5,16,1) 179.569 -DE/DX = 0.0 ! ! D11 D(7,5,16,6) -60.2691 -DE/DX = 0.0 ! ! D12 D(7,5,16,13) 61.0114 -DE/DX = 0.0 ! ! D13 D(8,5,16,1) -60.4665 -DE/DX = 0.0 ! ! D14 D(8,5,16,6) 59.6954 -DE/DX = 0.0 ! ! D15 D(8,5,16,13) -179.024 -DE/DX = 0.0 ! ! D16 D(9,5,16,1) 59.2215 -DE/DX = 0.0 ! ! D17 D(9,5,16,6) 179.3834 -DE/DX = 0.0 ! ! D18 D(9,5,16,13) -59.336 -DE/DX = 0.0 ! ! D19 D(10,6,16,1) 60.4665 -DE/DX = 0.0 ! ! D20 D(10,6,16,5) -59.6954 -DE/DX = 0.0 ! ! D21 D(10,6,16,13) 179.024 -DE/DX = 0.0 ! ! D22 D(11,6,16,1) -179.569 -DE/DX = 0.0 ! ! D23 D(11,6,16,5) 60.2691 -DE/DX = 0.0 ! ! D24 D(11,6,16,13) -61.0114 -DE/DX = 0.0 ! ! D25 D(12,6,16,1) -59.2215 -DE/DX = 0.0 ! ! D26 D(12,6,16,5) -179.3834 -DE/DX = 0.0 ! ! D27 D(12,6,16,13) 59.336 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) -58.5935 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) 60.9016 -DE/DX = 0.0 ! ! D30 D(14,13,16,6) -178.0886 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) 58.5935 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) 178.0886 -DE/DX = 0.0 ! ! D33 D(15,13,16,6) -60.9016 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) 180.0 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) -60.5049 -DE/DX = 0.0 ! ! D36 D(17,13,16,6) 60.5049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad