Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.027046D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,8) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,11) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,7) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,10) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,9) 1.0097 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,11) 1.4307 -DE/DX = 0.0 ! ! R10 R(8,12) 1.4307 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(4,7,10) 118.567 -DE/DX = 0.0 ! ! A2 A(4,7,11) 118.5613 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.8717 -DE/DX = 0.0 ! ! A4 A(2,8,11) 118.5639 -DE/DX = 0.0 ! ! A5 A(2,8,12) 118.5623 -DE/DX = 0.0 ! ! A6 A(11,8,12) 122.8739 -DE/DX = 0.0 ! ! A7 A(6,9,10) 118.5564 -DE/DX = 0.0 ! ! A8 A(6,9,12) 118.5584 -DE/DX = 0.0 ! ! A9 A(10,9,12) 122.8853 -DE/DX = 0.0 ! ! A10 A(5,10,7) 121.4436 -DE/DX = 0.0 ! ! A11 A(5,10,9) 121.4373 -DE/DX = 0.0 ! ! A12 A(7,10,9) 117.119 -DE/DX = 0.0001 ! ! A13 A(3,11,7) 121.4337 -DE/DX = 0.0 ! ! A14 A(3,11,8) 121.4348 -DE/DX = 0.0 ! ! A15 A(7,11,8) 117.1315 -DE/DX = 0.0 ! ! A16 A(1,12,8) 121.4399 -DE/DX = 0.0 ! ! A17 A(1,12,9) 121.4414 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1187 -DE/DX = 0.0 ! ! D1 D(4,7,10,5) 0.0043 -DE/DX = 0.0 ! ! D2 D(4,7,10,9) -179.9957 -DE/DX = 0.0 ! ! D3 D(11,7,10,5) -179.9997 -DE/DX = 0.0 ! ! D4 D(11,7,10,9) 0.0002 -DE/DX = 0.0 ! ! D5 D(4,7,11,3) 0.0005 -DE/DX = 0.0 ! ! D6 D(4,7,11,8) -179.9991 -DE/DX = 0.0 ! ! D7 D(10,7,11,3) -179.9954 -DE/DX = 0.0 ! ! D8 D(10,7,11,8) 0.005 -DE/DX = 0.0 ! ! D9 D(2,8,11,3) 0.0034 -DE/DX = 0.0 ! ! D10 D(2,8,11,7) -179.997 -DE/DX = 0.0 ! ! D11 D(12,8,11,3) 179.9928 -DE/DX = 0.0 ! ! D12 D(12,8,11,7) -0.0076 -DE/DX = 0.0 ! ! D13 D(2,8,12,1) -0.0061 -DE/DX = 0.0 ! ! D14 D(2,8,12,9) 179.9942 -DE/DX = 0.0 ! ! D15 D(11,8,12,1) -179.9955 -DE/DX = 0.0 ! ! D16 D(11,8,12,9) 0.0048 -DE/DX = 0.0 ! ! D17 D(6,9,10,5) 0.0003 -DE/DX = 0.0 ! ! D18 D(6,9,10,7) -179.9996 -DE/DX = 0.0 ! ! D19 D(12,9,10,5) 179.9967 -DE/DX = 0.0 ! ! D20 D(12,9,10,7) -0.0033 -DE/DX = 0.0 ! ! D21 D(6,9,12,1) -0.0025 -DE/DX = 0.0 ! ! D22 D(6,9,12,8) 179.9973 -DE/DX = 0.0 ! ! D23 D(10,9,12,1) -179.9989 -DE/DX = 0.0 ! ! D24 D(10,9,12,8) 0.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad