Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000991 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-5.157444D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3961 -DE/DX = 0.0002 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3963 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.086 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0002 ! ! R9 R(4,10) 1.086 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0861 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0861 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.9972 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9949 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0079 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9881 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.004 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9948 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0086 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9966 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9972 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9934 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0094 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0083 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0014 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9904 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9946 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0106 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9948 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0059 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0023 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.01 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0055 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9972 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0013 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0117 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.9914 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0036 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0062 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0059 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9969 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0028 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0051 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0058 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0055 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0054 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.011 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0027 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -179.9999 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad