Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000888 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-6.532252D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4053 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.4053 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0916 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3989 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0968 -DE/DX = 0.0001 ! ! R6 R(3,8) 1.097 -DE/DX = -0.0001 ! ! R7 R(3,12) 1.5138 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3989 -DE/DX = 0.0 ! ! R9 R(4,10) 1.097 -DE/DX = -0.0001 ! ! R10 R(4,12) 1.5137 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0968 -DE/DX = 0.0001 ! ! R12 R(9,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.4509 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 119.7734 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 119.7757 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 122.1382 -DE/DX = 0.0001 ! ! A5 A(1,2,7) 117.4353 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.4265 -DE/DX = -0.0002 ! ! A7 A(2,3,8) 115.9542 -DE/DX = 0.0001 ! ! A8 A(2,3,12) 120.0809 -DE/DX = -0.0001 ! ! A9 A(8,3,12) 123.9649 -DE/DX = -0.0001 ! ! A10 A(5,4,10) 115.9498 -DE/DX = 0.0001 ! ! A11 A(5,4,12) 120.081 -DE/DX = -0.0001 ! ! A12 A(10,4,12) 123.9692 -DE/DX = -0.0001 ! ! A13 A(1,5,4) 122.1395 -DE/DX = 0.0001 ! ! A14 A(1,5,11) 117.4369 -DE/DX = 0.0 ! ! A15 A(4,5,11) 120.4236 -DE/DX = -0.0002 ! ! A16 A(3,12,4) 115.1095 -DE/DX = 0.0 ! ! A17 A(3,12,9) 122.4414 -DE/DX = 0.0 ! ! A18 A(4,12,9) 122.4491 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0065 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0034 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0061 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0039 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0007 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -180.0039 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.9988 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) -0.0035 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) -180.0066 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -0.0085 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 0.0036 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) 180.0018 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) 0.0035 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) 180.0026 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) 180.0015 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) 0.0006 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) 179.9969 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) 0.0017 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) -0.0055 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) -180.0007 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) 0.0033 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) 180.0042 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) -179.9993 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) 0.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad