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| 1 | 1 | pfleura2 | ******************************************************************************* |
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| 2 | 1 | pfleura2 | ** Site#: 4100 For non-commercial use only Version 10.288L ** |
| 3 | 1 | pfleura2 | ******************************************************************************* |
| 4 | 1 | pfleura2 | ** Cite this work as: MOPAC2009, James J. P. Stewart, Stewart Computational ** |
| 5 | 1 | pfleura2 | ** Chemistry, Version 10.288L web: HTTP://OpenMOPAC.net Days remaining: 141 ** |
| 6 | 1 | pfleura2 | ******************************************************************************* |
| 7 | 1 | pfleura2 | ** ** |
| 8 | 1 | pfleura2 | ** MOPAC2009 ** |
| 9 | 1 | pfleura2 | ** ** |
| 10 | 1 | pfleura2 | ******************************************************************************* |
| 11 | 1 | pfleura2 | |
| 12 | 1 | pfleura2 | RM1 CALCULATION RESULTS |
| 13 | 1 | pfleura2 | |
| 14 | 1 | pfleura2 | |
| 15 | 1 | pfleura2 | ******************************************************************************* |
| 16 | 1 | pfleura2 | * CALCULATION DONE: Fri May 27 20:51:48 2011 * |
| 17 | 1 | pfleura2 | * RM1 - The RM1 Hamiltonian to be used |
| 18 | 1 | pfleura2 | * |
| 19 | 1 | pfleura2 | * |
| 20 | 1 | pfleura2 | * |
| 21 | 1 | pfleura2 | * CHARGE ON SYSTEM = 0 |
| 22 | 1 | pfleura2 | * |
| 23 | 1 | pfleura2 | * |
| 24 | 1 | pfleura2 | * |
| 25 | 1 | pfleura2 | * 1SCF - DO 1 SCF AND THEN STOP |
| 26 | 1 | pfleura2 | * T= - A TIME OF 172800.0 SECONDS REQUESTED |
| 27 | 1 | pfleura2 | * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS |
| 28 | 1 | pfleura2 | * GRADIENTS- ALL GRADIENTS TO BE PRINTED |
| 29 | 1 | pfleura2 | ******************************************************************************* |
| 30 | 1 | pfleura2 | RM1 1SCF GRADIENTS CHARGE=0 |
| 31 | 1 | pfleura2 | |
| 32 | 1 | pfleura2 | Title: HCN -> CNH in RM1 |
| 33 | 1 | pfleura2 | ATOM CHEMICAL X Y Z |
| 34 | 1 | pfleura2 | NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) |
| 35 | 1 | pfleura2 | |
| 36 | 1 | pfleura2 | 1 H 2.07954345 * 0.00000000 * 0.00000000 * |
| 37 | 1 | pfleura2 | 2 C 0.00000000 * 0.00000000 * 0.00000000 * |
| 38 | 1 | pfleura2 | 3 N 1.13715728 * 0.22180504 * 0.00000000 * |
| 39 | 1 | pfleura2 | |
| 40 | 1 | pfleura2 | |
| 41 | 1 | pfleura2 | |
| 42 | 1 | pfleura2 | CARTESIAN COORDINATES |
| 43 | 1 | pfleura2 | |
| 44 | 1 | pfleura2 | NO. ATOM X Y Z |
| 45 | 1 | pfleura2 | |
| 46 | 1 | pfleura2 | 1 H 2.0795 0.0000 0.0000 |
| 47 | 1 | pfleura2 | 2 C 0.0000 0.0000 0.0000 |
| 48 | 1 | pfleura2 | 3 N 1.1372 0.2218 0.0000 |
| 49 | 1 | pfleura2 | |
| 50 | 1 | pfleura2 | H: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) |
| 51 | 1 | pfleura2 | C: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) |
| 52 | 1 | pfleura2 | N: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) |
| 53 | 1 | pfleura2 | |
| 54 | 1 | pfleura2 | Empirical Formula: C H N = 3 atoms |
| 55 | 1 | pfleura2 | |
| 56 | 1 | pfleura2 | |
| 57 | 1 | pfleura2 | |
| 58 | 1 | pfleura2 | MOLECULAR POINT GROUP : Cs |
| 59 | 1 | pfleura2 | |
| 60 | 1 | pfleura2 | |
| 61 | 1 | pfleura2 | RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 5 |
| 62 | 1 | pfleura2 | |
| 63 | 1 | pfleura2 | |
| 64 | 1 | pfleura2 | ------------------------------------------------------------------------------- |
| 65 | 1 | pfleura2 | RM1 1SCF GRADIENTS CHARGE=0 |
| 66 | 1 | pfleura2 | |
| 67 | 1 | pfleura2 | Title: HCN -> CNH in RM1 |
| 68 | 1 | pfleura2 | |
| 69 | 1 | pfleura2 | |
| 70 | 1 | pfleura2 | 1SCF WAS SPECIFIED, SO BFGS WAS NOT USED |
| 71 | 1 | pfleura2 | SCF FIELD WAS ACHIEVED |
| 72 | 1 | pfleura2 | |
| 73 | 1 | pfleura2 | |
| 74 | 1 | pfleura2 | RM1 CALCULATION |
| 75 | 1 | pfleura2 | MOPAC2009 (Version: 10.288L) |
| 76 | 1 | pfleura2 | Fri May 27 20:51:48 2011 |
| 77 | 1 | pfleura2 | No. of days left = 141 |
| 78 | 1 | pfleura2 | |
| 79 | 1 | pfleura2 | |
| 80 | 1 | pfleura2 | |
| 81 | 1 | pfleura2 | |
| 82 | 1 | pfleura2 | FINAL HEAT OF FORMATION = 46.72169 KCAL/MOL = 195.48353 KJ/MOL |
| 83 | 1 | pfleura2 | |
| 84 | 1 | pfleura2 | |
| 85 | 1 | pfleura2 | TOTAL ENERGY = -347.45962 EV |
| 86 | 1 | pfleura2 | ELECTRONIC ENERGY = -623.25976 EV POINT GROUP: Cs |
| 87 | 1 | pfleura2 | CORE-CORE REPULSION = 275.80014 EV |
| 88 | 1 | pfleura2 | COSMO AREA = 61.71 SQUARE ANGSTROMS |
| 89 | 1 | pfleura2 | COSMO VOLUME = 43.76 CUBIC ANGSTROMS |
| 90 | 1 | pfleura2 | |
| 91 | 1 | pfleura2 | GRADIENT NORM = 49.16790 |
| 92 | 1 | pfleura2 | IONIZATION POTENTIAL = 11.978262 EV |
| 93 | 1 | pfleura2 | HOMO LUMO ENERGIES (EV) = -11.978 1.937 |
| 94 | 1 | pfleura2 | NO. OF FILLED LEVELS = 5 |
| 95 | 1 | pfleura2 | MOLECULAR WEIGHT = 27.026 |
| 96 | 1 | pfleura2 | |
| 97 | 1 | pfleura2 | MOLECULAR DIMENSIONS (Angstroms) |
| 98 | 1 | pfleura2 | |
| 99 | 1 | pfleura2 | Atom Atom Distance |
| 100 | 1 | pfleura2 | C 2 H 1 2.07954 |
| 101 | 1 | pfleura2 | N 3 H 1 0.22181 |
| 102 | 1 | pfleura2 | H 1 C 2 0.00000 |
| 103 | 1 | pfleura2 | |
| 104 | 1 | pfleura2 | |
| 105 | 1 | pfleura2 | SCF CALCULATIONS = 1 |
| 106 | 1 | pfleura2 | COMPUTATION TIME = 0.000 SECONDS |
| 107 | 1 | pfleura2 | |
| 108 | 1 | pfleura2 | |
| 109 | 1 | pfleura2 | |
| 110 | 1 | pfleura2 | FINAL POINT AND DERIVATIVES |
| 111 | 1 | pfleura2 | |
| 112 | 1 | pfleura2 | PARAMETER ATOM TYPE VALUE GRADIENT |
| 113 | 1 | pfleura2 | 1 1 H CARTESIAN X 2.079543 -26.015200 KCAL/ANGSTROM |
| 114 | 1 | pfleura2 | 2 1 H CARTESIAN Y 0.000000 -14.444461 KCAL/ANGSTROM |
| 115 | 1 | pfleura2 | 3 1 H CARTESIAN Z 0.000000 0.000000 KCAL/ANGSTROM |
| 116 | 1 | pfleura2 | 4 2 C CARTESIAN X 0.000000 26.448430 KCAL/ANGSTROM |
| 117 | 1 | pfleura2 | 5 2 C CARTESIAN Y 0.000000 -11.856828 KCAL/ANGSTROM |
| 118 | 1 | pfleura2 | 6 2 C CARTESIAN Z 0.000000 0.000000 KCAL/ANGSTROM |
| 119 | 1 | pfleura2 | 7 3 N CARTESIAN X 1.137157 -0.433230 KCAL/ANGSTROM |
| 120 | 1 | pfleura2 | 8 3 N CARTESIAN Y 0.221805 26.301289 KCAL/ANGSTROM |
| 121 | 1 | pfleura2 | 9 3 N CARTESIAN Z 0.000000 0.000000 KCAL/ANGSTROM |
| 122 | 1 | pfleura2 | |
| 123 | 1 | pfleura2 | |
| 124 | 1 | pfleura2 | |
| 125 | 1 | pfleura2 | |
| 126 | 1 | pfleura2 | ATOM CHEMICAL X Y Z |
| 127 | 1 | pfleura2 | NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) |
| 128 | 1 | pfleura2 | |
| 129 | 1 | pfleura2 | 1 H 2.07954345 * 0.00000000 * 0.00000000 * |
| 130 | 1 | pfleura2 | 2 C 0.00000000 * 0.00000000 * 0.00000000 * |
| 131 | 1 | pfleura2 | 3 N 1.13715728 * 0.22180504 * 0.00000000 * |
| 132 | 1 | pfleura2 | |
| 133 | 1 | pfleura2 | Empirical Formula: C H N = 3 atoms |
| 134 | 1 | pfleura2 | |
| 135 | 1 | pfleura2 | |
| 136 | 1 | pfleura2 | |
| 137 | 1 | pfleura2 | MOLECULAR POINT GROUP : Cs |
| 138 | 1 | pfleura2 | |
| 139 | 1 | pfleura2 | |
| 140 | 1 | pfleura2 | EIGENVALUES |
| 141 | 1 | pfleura2 | -37.24934 -22.63550 -14.05657 -13.84030 -11.97826 1.93724 2.51188 3.52720 |
| 142 | 1 | pfleura2 | 7.81396 |
| 143 | 1 | pfleura2 | |
| 144 | 1 | pfleura2 | |
| 145 | 1 | pfleura2 | NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS |
| 146 | 1 | pfleura2 | |
| 147 | 1 | pfleura2 | ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop |
| 148 | 1 | pfleura2 | 1 H 0.259506 0.7405 0.74049 |
| 149 | 1 | pfleura2 | 2 C 0.146606 3.8534 1.73286 2.12054 |
| 150 | 1 | pfleura2 | 3 N -0.406111 5.4061 1.52038 3.88574 |
| 151 | 1 | pfleura2 | DIPOLE X Y Z TOTAL |
| 152 | 1 | pfleura2 | POINT-CHG. 0.374 -0.433 0.000 0.572 |
| 153 | 1 | pfleura2 | HYBRID 1.869 -0.019 0.000 1.870 |
| 154 | 1 | pfleura2 | SUM 2.243 -0.451 0.000 2.288 |
| 155 | 1 | pfleura2 | |
| 156 | 1 | pfleura2 | |
| 157 | 1 | pfleura2 | CARTESIAN COORDINATES |
| 158 | 1 | pfleura2 | |
| 159 | 1 | pfleura2 | NO. ATOM X Y Z |
| 160 | 1 | pfleura2 | |
| 161 | 1 | pfleura2 | 1 H 2.0795 0.0000 0.0000 |
| 162 | 1 | pfleura2 | 2 C 0.0000 0.0000 0.0000 |
| 163 | 1 | pfleura2 | 3 N 1.1372 0.2218 0.0000 |
| 164 | 1 | pfleura2 | |
| 165 | 1 | pfleura2 | |
| 166 | 1 | pfleura2 | ATOMIC ORBITAL ELECTRON POPULATIONS |
| 167 | 1 | pfleura2 | |
| 168 | 1 | pfleura2 | 0.74049 1.73286 0.95929 0.55981 0.60143 1.52038 1.09582 1.39135 |
| 169 | 1 | pfleura2 | 1.39857 |
| 170 | 1 | pfleura2 | |
| 171 | 1 | pfleura2 | |
| 172 | 1 | pfleura2 | |
| 173 | 1 | pfleura2 | TOTAL CPU TIME: 0.00 SECONDS |
| 174 | 1 | pfleura2 | |
| 175 | 1 | pfleura2 | == MOPAC DONE == |