Wall clock time and date at job start Tue Jan 14 2020 12:20:50 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.53003 * 1 3 3 H 1.08998 * 109.46376 * 2 1 4 4 C 1.52999 * 109.47015 * 239.99980 * 2 1 3 5 5 N 1.46506 * 109.46684 * 184.99978 * 4 2 1 6 6 C 1.34777 * 119.99873 * 180.02562 * 5 4 2 7 7 O 1.21521 * 120.00062 * 359.97438 * 6 5 4 8 8 C 1.48096 * 119.99934 * 180.02562 * 6 5 4 9 9 C 1.39505 * 119.96593 * 359.71631 * 8 6 5 10 10 C 1.37987 * 119.91152 * 179.76690 * 9 8 6 11 11 C 1.39055 * 119.90397 * 0.51299 * 10 9 8 12 Xx 1.57075 * 132.77202 * 179.73941 * 11 10 9 13 12 O 1.42001 * 126.47458 * 0.02562 * 12 11 10 14 13 O 1.42088 * 107.05400 * 180.02562 * 12 11 10 15 14 C 1.42651 * 108.79533 * 0.02562 * 14 12 11 16 15 C 1.39475 * 120.34395 * 359.74231 * 11 10 9 17 16 C 1.37855 * 119.80449 * 0.02562 * 16 11 10 18 17 N 1.46496 * 109.47067 * 119.99574 * 2 1 3 19 18 C 1.34781 * 120.00141 * 275.00498 * 18 2 1 20 19 O 1.21276 * 119.99627 * 359.97438 * 19 18 2 21 20 C 1.50694 * 119.99848 * 180.02562 * 19 18 2 22 21 S 1.81009 * 109.47031 * 179.97438 * 21 19 18 23 22 C 1.76199 * 100.00071 * 179.97438 * 22 21 19 24 23 N 1.30190 * 125.67727 * 359.69513 * 23 22 21 25 24 N 1.40171 * 108.02871 * 179.90543 * 24 23 22 26 25 C 1.34901 * 107.41352 * 0.35655 * 25 24 23 27 26 O 1.21826 * 126.21280 * 179.77008 * 26 25 24 28 27 N 1.34793 * 107.57558 * 359.78760 * 26 25 24 29 28 H 1.09000 * 109.46883 * 179.97438 * 1 2 3 30 29 H 1.09001 * 109.47405 * 299.99860 * 1 2 3 31 30 H 1.08999 * 109.47145 * 60.00917 * 1 2 3 32 31 H 1.09000 * 109.47486 * 64.99912 * 4 2 1 33 32 H 1.09001 * 109.47362 * 304.99190 * 4 2 1 34 33 H 0.96995 * 120.00050 * 359.72237 * 5 4 2 35 34 H 1.08002 * 120.04460 * 0.02562 * 9 8 6 36 35 H 1.08003 * 120.04867 * 180.23325 * 10 9 8 37 36 H 0.96699 * 113.99956 * 179.97438 * 13 12 11 38 37 H 1.08990 * 109.50995 * 240.01673 * 15 14 12 39 38 H 1.09000 * 109.50437 * 119.98165 * 15 14 12 40 39 H 1.07997 * 120.01872 * 179.97438 * 17 16 11 41 40 H 0.97002 * 120.00310 * 95.00473 * 18 2 1 42 41 H 1.09007 * 109.46931 * 299.99210 * 21 19 18 43 42 H 1.09001 * 109.47600 * 59.99611 * 21 19 18 44 43 H 0.97006 * 126.29116 * 180.14380 * 25 24 23 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 1 1.8932 1.0277 0.0000 4 6 2.0400 -0.7213 -1.2492 5 7 3.5001 -0.8263 -1.1905 6 6 4.1732 -1.4282 -2.1911 7 8 3.5689 -1.8841 -3.1417 8 6 5.6491 -1.5350 -2.1314 9 6 6.3424 -1.0070 -1.0421 10 6 7.7172 -1.1114 -0.9853 11 6 8.4085 -1.7330 -2.0193 12 8 11.0080 -1.6488 -1.4101 13 8 10.0387 -2.6884 -3.5110 14 6 8.7301 -2.8569 -4.0534 15 6 7.7192 -2.2573 -3.1126 16 6 6.3453 -2.1579 -3.1681 17 7 2.0183 -0.6905 1.1962 18 6 2.1470 -0.0181 2.3572 19 8 1.8589 1.1587 2.4114 20 6 2.6498 -0.7283 3.5875 21 16 2.7112 0.4350 4.9729 22 6 3.3142 -0.6302 6.2403 23 7 3.5962 -1.8935 6.1001 24 7 4.0465 -2.3773 7.3362 25 6 4.0100 -1.3497 8.2095 26 8 4.3261 -1.3928 9.3852 27 7 3.5600 -0.2667 7.5451 28 1 -0.3633 -1.0277 -0.0005 29 1 -0.3634 0.5138 0.8900 30 1 -0.3633 0.5137 -0.8901 31 1 1.7517 -0.1584 -2.1370 32 1 1.6055 -1.7199 -1.2951 33 1 3.9827 -0.4589 -0.4336 34 1 5.8036 -0.5210 -0.2422 35 1 8.2559 -0.7068 -0.1412 36 1 11.8791 -1.9084 -1.7401 37 1 8.5226 -3.9194 -4.1799 38 1 8.6698 -2.3574 -5.0203 39 1 5.8081 -2.5623 -4.0132 40 1 2.2491 -1.6317 1.1527 41 1 1.9775 -1.5506 3.8326 42 1 3.6492 -1.1201 3.3980 43 1 4.3291 -3.2850 7.5291 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE