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** Site#: 4100 For non-commercial use only Version 10.288L ** |
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** Cite this work as: MOPAC2009, James J. P. Stewart, Stewart Computational ** |
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** Chemistry, Version 10.288L web: HTTP://OpenMOPAC.net Days remaining: 141 ** |
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** ** |
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** MOPAC2009 ** |
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** ** |
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RM1 CALCULATION RESULTS |
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* CALCULATION DONE: Fri May 27 20:51:48 2011 * |
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* RM1 - The RM1 Hamiltonian to be used |
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* |
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* CHARGE ON SYSTEM = 0 |
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* |
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* |
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* |
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* 1SCF - DO 1 SCF AND THEN STOP |
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* T= - A TIME OF 172800.0 SECONDS REQUESTED |
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* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS |
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* GRADIENTS- ALL GRADIENTS TO BE PRINTED |
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RM1 1SCF GRADIENTS CHARGE=0 |
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Title: HCN -> CNH in RM1 |
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ATOM CHEMICAL X Y Z |
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NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) |
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1 H 2.07954345 * 0.00000000 * 0.00000000 * |
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2 C 0.00000000 * 0.00000000 * 0.00000000 * |
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3 N 1.13715728 * 0.22180504 * 0.00000000 * |
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CARTESIAN COORDINATES |
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NO. ATOM X Y Z |
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1 H 2.0795 0.0000 0.0000 |
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2 C 0.0000 0.0000 0.0000 |
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3 N 1.1372 0.2218 0.0000 |
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H: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) |
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C: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) |
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N: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) |
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Empirical Formula: C H N = 3 atoms |
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MOLECULAR POINT GROUP : Cs |
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RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 5 |
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------------------------------------------------------------------------------- |
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RM1 1SCF GRADIENTS CHARGE=0 |
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Title: HCN -> CNH in RM1 |
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1SCF WAS SPECIFIED, SO BFGS WAS NOT USED |
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SCF FIELD WAS ACHIEVED |
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RM1 CALCULATION |
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MOPAC2009 (Version: 10.288L) |
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Fri May 27 20:51:48 2011 |
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No. of days left = 141 |
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FINAL HEAT OF FORMATION = 46.72169 KCAL/MOL = 195.48353 KJ/MOL |
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TOTAL ENERGY = -347.45962 EV |
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ELECTRONIC ENERGY = -623.25976 EV POINT GROUP: Cs |
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CORE-CORE REPULSION = 275.80014 EV |
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COSMO AREA = 61.71 SQUARE ANGSTROMS |
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COSMO VOLUME = 43.76 CUBIC ANGSTROMS |
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GRADIENT NORM = 49.16790 |
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IONIZATION POTENTIAL = 11.978262 EV |
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HOMO LUMO ENERGIES (EV) = -11.978 1.937 |
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NO. OF FILLED LEVELS = 5 |
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MOLECULAR WEIGHT = 27.026 |
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MOLECULAR DIMENSIONS (Angstroms) |
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Atom Atom Distance |
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C 2 H 1 2.07954 |
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N 3 H 1 0.22181 |
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H 1 C 2 0.00000 |
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SCF CALCULATIONS = 1 |
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COMPUTATION TIME = 0.000 SECONDS |
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FINAL POINT AND DERIVATIVES |
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PARAMETER ATOM TYPE VALUE GRADIENT |
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1 1 H CARTESIAN X 2.079543 -26.015200 KCAL/ANGSTROM |
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2 1 H CARTESIAN Y 0.000000 -14.444461 KCAL/ANGSTROM |
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3 1 H CARTESIAN Z 0.000000 0.000000 KCAL/ANGSTROM |
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4 2 C CARTESIAN X 0.000000 26.448430 KCAL/ANGSTROM |
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5 2 C CARTESIAN Y 0.000000 -11.856828 KCAL/ANGSTROM |
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6 2 C CARTESIAN Z 0.000000 0.000000 KCAL/ANGSTROM |
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7 3 N CARTESIAN X 1.137157 -0.433230 KCAL/ANGSTROM |
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8 3 N CARTESIAN Y 0.221805 26.301289 KCAL/ANGSTROM |
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9 3 N CARTESIAN Z 0.000000 0.000000 KCAL/ANGSTROM |
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ATOM CHEMICAL X Y Z |
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NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) |
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1 H 2.07954345 * 0.00000000 * 0.00000000 * |
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2 C 0.00000000 * 0.00000000 * 0.00000000 * |
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3 N 1.13715728 * 0.22180504 * 0.00000000 * |
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Empirical Formula: C H N = 3 atoms |
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MOLECULAR POINT GROUP : Cs |
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EIGENVALUES |
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-37.24934 -22.63550 -14.05657 -13.84030 -11.97826 1.93724 2.51188 3.52720 |
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7.81396 |
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NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS |
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ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop |
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1 H 0.259506 0.7405 0.74049 |
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2 C 0.146606 3.8534 1.73286 2.12054 |
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3 N -0.406111 5.4061 1.52038 3.88574 |
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DIPOLE X Y Z TOTAL |
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POINT-CHG. 0.374 -0.433 0.000 0.572 |
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HYBRID 1.869 -0.019 0.000 1.870 |
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SUM 2.243 -0.451 0.000 2.288 |
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CARTESIAN COORDINATES |
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NO. ATOM X Y Z |
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1 H 2.0795 0.0000 0.0000 |
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2 C 0.0000 0.0000 0.0000 |
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3 N 1.1372 0.2218 0.0000 |
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ATOMIC ORBITAL ELECTRON POPULATIONS |
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0.74049 1.73286 0.95929 0.55981 0.60143 1.52038 1.09582 1.39135 |
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1.39857 |
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TOTAL CPU TIME: 0.00 SECONDS |
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== MOPAC DONE == |