$orca_opt_file $trust 0.300000000000 $epredict 0.000000000000 $ediffsc 1000.000000000000 $ctyp 3 $coordinates 5 6 1.86498962 -0.17461069 -0.01668628 4.28761852 -0.17461069 -0.01668628 1.92904409 -0.17461069 -0.01668628 4.22356405 -0.17461069 -0.01668628 1.94530163 -0.17461069 -0.01668628 4.20730651 -0.17461069 -0.01668628 1.94090974 -0.17461069 -0.01668628 4.21169840 -0.17461069 -0.01668628 1.94110955 -0.17461069 -0.01668628 4.21149859 -0.17461069 -0.01668628 # redundant internal coordinates # nbonds nangles ndihedrals nimpropers ncartesians # bond definitions A B # angle definitions A B C # dihedral definitions A B C D # improper torsion definitions A B C D # cartesian definitions A x/y/z $redundant_internals 1 0 0 0 0 1 0 0 $energies 5 -150.0735671197928411 -150.0814796331173113 -150.0816905296451864 -150.0817207523842285 -150.0817208238475189 $gradients 5 6 -0.0970701356891092 0.0000000037705223 -0.0000000020745829 0.0970701396000397 0.0000000041241647 0.0000000045418583 -0.0196664709248346 0.0000000000788218 -0.0000000002131847 0.0196664777184270 0.0000000059598546 0.0000000058290589 0.0072800276715361 0.0000000014684576 0.0000000012614792 -0.0072800235313076 -0.0000000014076424 0.0000000011235850 -0.0003470003285211 0.0000000013188094 0.0000000005114984 0.0003470040777374 -0.0000000019503669 -0.0000000003265739 -0.0000089794375978 0.0000000016304541 0.0000000005607051 0.0000089823666367 -0.0000000013571736 0.0000000007610567 $redundant_coords 5 1 2.4226289036870434 2.2945199680204644 2.2620048732196394 2.2707886655429821 2.2703890347982991 $redundant_gradients 5 1 0.0970701376445745 0.0196664743216308 -0.0072800256014219 0.0003470022031292 0.0000089809021172 $hessian_approx 6 6 0 1 2 3 4 5 0 0.845855 0.000001 0.000000 -0.845857 0.000001 0.000003 1 0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 2 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 3 -0.845857 -0.000001 -0.000000 0.845859 -0.000001 -0.000003 4 0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 5 0.000003 0.000000 0.000000 -0.000003 0.000000 0.000000 $bmatrix 1 6 0 1 2 3 4 5 0 -1.000000 0.000000 0.000000 1.000000 -0.000000 -0.000000