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Optimierte Geometrie des 1. angeregten Zustandes von Formaldehyd im Output von Gaussian 98 (Auszug):

... ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.2553 -DE/DX = 0. ! ! R2 R(1,3) 1.0853 -DE/DX = 0. ! ! R3 R(1,4) 1.0853 -DE/DX = 0. ! ! A1 A(2,1,3) 117.7433 -DE/DX = 0. ! ! A2 A(2,1,4) 117.7433 -DE/DX = 0. ! ! A3 A(3,1,4) 118.306 -DE/DX = 0. ! ! A4 L(3,1,4,2,-2) 208.1135 -DE/DX = 0. ! -----------------------------------------------------------------------------...