! EXAM27. ! NH3 semi-empirical DRC calculation ! ! The dynamic reaction coordinate is initiated at the ! planar inversion transition state, with a velocity ! parallel to the mode with imaginary frequency. The ! reactive trajectory is given one kcal/mole energy in ! excess of the amount needed to traverse the barrier. ! The trajectory is analyzed in terms of the equilibrium ! geometry's coordinates and normal modes. Because ! this is a test run, the trajectory is stopped after ! a much too short time interval. ! ! The last point on the trajectory has ! T=0.00163, V=-9.12874, E=-9.12710, ! q(L6)=-0.153112, p(L6)=-0.014313, ! velocity(H,z)=0.028857623667 ! $CONTRL SCFTYP=RHF RUNTYP=DRC $END $SYSTEM timlim=1 $END $BASIS GBASIS=AM1 $END $DATA ammonia...DRC starting from the planar transition state C1 NITROGEN 7.0 0.0000000000 0.0000000000 0.0000000000 HYDROGEN 1.0 -0.4882960784 0.8457536168 0.0000000000 HYDROGEN 1.0 -0.4882960784 -0.8457536168 0.0000000000 HYDROGEN 1.0 0.9765921567 0.0000000000 0.0000000000 $END $DRC NPRTSM=1 NSTEP=10 DELTAT=0.1 NMANAL=.TRUE. EKIN=1.0 HESS2=MIN VEL(1)=0.0 0.0 -0.1128, 0.0 0.0 0.5213, 0.0 0.0 0.5213, 0.0 0.0 0.5213 C0(1)=0.0000000000 0.0000000000 0.0291576578 -0.4692651161 0.8127910232 -0.3097192193 -0.4692651161 -0.8127910232 -0.3097192193 0.9385302321 0.0000000000 -0.3097192193 $END ------ hessian at the reference geometry, which is the ------ pyramidal minimum given as C0 above. $HESS2 ENERGY IS -9.1354556210 E(NUC) IS 6.8369847904 1 1 6.16231432E-01 3.45452916E-11-1.03923982E-05-1.35977630E-01 1.20300561E-01 1 2-7.41222813E-02-1.35977630E-01-1.20300561E-01-7.41222814E-02-3.44360253E-01 1 3 0.00000000E+00 1.48254955E-01 2 1 3.45452916E-11 6.16231430E-01 2.07271754E-10 1.20308981E-01-2.74894516E-01 2 2 1.28389557E-01-1.20308981E-01-2.74894516E-01-1.28389558E-01-6.90905830E-11 2 3-6.65264796E-02 0.00000000E+00 3 1-1.03923982E-05 2.07271754E-10 1.92169462E-01-4.80897187E-02 8.32938368E-02 3 2-6.41938508E-02-4.80897190E-02-8.32938367E-02-6.41938506E-02 9.61794384E-02 3 3-1.38181166E-10-6.41938507E-02 4 1-1.35977630E-01 1.20308981E-01-4.80897187E-02 1.50621286E-01-1.44888687E-01 4 2 5.74462692E-02 1.39906797E-02-1.41370813E-02 7.29336737E-03-2.86000482E-02 4 3 3.87268495E-02-1.66433512E-02 5 1 1.20300561E-01-2.74894516E-01 8.32938368E-02-1.44888687E-01 3.17924331E-01 5 2-9.94998572E-02 1.41370814E-02-4.27969574E-02 1.50072590E-02 1.04526868E-02 5 3-2.06229578E-04 1.18738826E-03 6 1-7.41222813E-02 1.28389557E-01-6.41938508E-02 5.74462692E-02-9.94998572E-02 6 2 5.72335505E-02 7.29336720E-03-1.50072591E-02 3.54883183E-03 9.34998383E-03 6 3-1.38198709E-02 3.54883183E-03 7 1-1.35977630E-01-1.20308981E-01-4.80897190E-02 1.39906797E-02 1.41370814E-02 7 2 7.29336720E-03 1.50621286E-01 1.44888687E-01 5.74462694E-02-2.86000481E-02 7 3-3.87268495E-02-1.66433512E-02 8 1-1.20300561E-01-2.74894516E-01-8.32938367E-02-1.41370813E-02-4.27969574E-02 8 2-1.50072591E-02 1.44888687E-01 3.17924331E-01 9.94998571E-02-1.04526869E-02 8 3-2.06229618E-04-1.18738806E-03 9 1-7.41222814E-02-1.28389558E-01-6.41938506E-02 7.29336737E-03 1.50072590E-02 9 2 3.54883183E-03 5.74462694E-02 9.94998571E-02 5.72335505E-02 9.34998400E-03 9 3 1.38198708E-02 3.54883183E-03 10 1-3.44360253E-01-6.90905830E-11 9.61794384E-02-2.86000482E-02 1.04526868E-02 10 2 9.34998383E-03-2.86000481E-02-1.04526869E-02 9.34998400E-03 4.01575854E-01 10 3-1.29543719E-11-1.14892539E-01 11 1 0.00000000E+00-6.65264796E-02-1.38181166E-10 3.87268495E-02-2.06229578E-04 11 2-1.38198709E-02-3.87268495E-02-2.06229618E-04 1.38198708E-02-1.29543719E-11 11 3 6.69697633E-02 1.38181166E-10 12 1 1.48254955E-01 0.00000000E+00-6.41938507E-02-1.66433512E-02 1.18738826E-03 12 2 3.54883183E-03-1.66433512E-02-1.18738806E-03 3.54883183E-03-1.14892539E-01 12 3 1.38181166E-10 5.72335505E-02 $END