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-Anexo 1-
Parâmetros de input para uma otimização de base:<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> <> VECTORS - Output final frontier (+/- 8) orbitals
<> BONDS - Final bond-order matrix to be printed <> GEO-OK - Override interatomic distance check <> LOCALIZE - Localized orbitals to be printed <> MULLIK - The Mulliken analysis to be performed <> VESPA - Calculate ESP charges
<> MULTIPOLE- Use atomic multipoles to calculate electrostatics <> XYZ - Cartesian coordinate system to be used
<> T= - A TIME of 0.864E+06 seconds requested <> DUMP=N - Restart file written every 1800.0 seconds <> AM1 - The AM1 Hamiltonian to be used
<> NOINTER - Interatomic distances not to be printed <> SCFCRT - Default SCF criterion replaced by 0.500E-06 <> EF - use the EF optimizer
<> DMAX=n.n - Set DMAX to n.n in EF
<> GNORM= - Optimization ends when gradient norm below 0.100 <> ITRY= - Do a maximum of 200 iterations for SCF
<> LEV-OK - Override C.I. energy level degeneracy check
<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> EF GNORM=0.1000 DMAX=0.2000 XYZ AM1 SCFCRT=0.0000005000 ITRY=200 LEV-OK GEO-OK + T=10D VECTORS NOINTER MULLIK BONDS VESPA MULTIPOLE
Penta_223_AM1
VAMP input file created by Materials Studio
Penta_223_AM1 Penta_223_AM1 Penta_223_AM1 Penta_223_AM1
VAMP input file created by Materials Studio
<> Geometry optimized using EF <> SCF field was achieved <> AM1 Calculation
<> *** VAMP *** Version :VAMP 10.0
* Heat of formation = -164.139387 Kcal/mol * Electronic energy = -21433.394028 eV * Core-core repulsion = 18483.155172 eV * Total energy = -2950.238856 eV * Gradient norm = 0.477955 * RMS force = 0.042082 * Ionization potential = 10.884140 eV * 50 filled levels * Molecular weight = 240.385 * SCF calculations = 263
* Computation time = 9.41 seconds
<> Mulliken atomic charges <> Mulliken atomic charges <> Mulliken atomic charges <> Mulliken atomic charges
Atom No. Type Charge Atom No. Type Charge 1 C -0.103 2 C -0.293 3 C -0.250 4 C -0.254 5 C -0.250 6 C -0.251 7 C -0.254 8 C -0.250 9 C -0.250 10 C -0.254 11 C -0.253 12 C -0.254 13 C -0.260 14 C -0.259 15 C 0.347 16 O -0.323 17 O -0.390 18 H 0.160 19 H 0.156 20 H 0.139 21 H 0.152 22 H 0.134 23 H 0.129 24 H 0.122 25 H 0.133 26 H 0.124 27 H 0.125 28 H 0.128 29 H 0.125 30 H 0.125 31 H 0.133 32 H 0.123 33 H 0.124 34 H 0.126 35 H 0.125 36 H 0.131 37 H 0.123 38 H 0.128 39 H 0.133 40 H 0.128 41 H 0.128 42 H 0.142 43 H 0.156 44 H 0.175 45 H 0.172