Wall clock time and date at job start Mon Jan 13 2020 19:49:50 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 1.52991 * 1 3 3 C 1.52997 * 109.47224 * 2 1 4 4 C 1.53001 * 109.47135 * 185.55734 * 3 2 1 5 5 H 1.08999 * 109.47245 * 54.24748 * 4 3 2 6 6 C 1.53002 * 109.46815 * 174.24114 * 4 3 2 7 7 C 1.50703 * 109.47145 * 185.24581 * 6 4 3 8 8 O 1.21928 * 119.99682 * 6.48609 * 7 6 4 9 9 O 1.21925 * 120.00240 * 186.47916 * 7 6 4 10 10 N 1.46493 * 109.47471 * 294.24335 * 4 3 2 11 11 S 1.65596 * 119.99942 * 102.22850 * 10 4 3 12 12 O 1.42103 * 106.40534 * 176.22792 * 11 10 4 13 13 O 1.42107 * 106.40117 * 309.14698 * 11 10 4 14 14 C 1.76197 * 107.22263 * 62.68760 * 11 10 4 15 15 C 1.38215 * 119.99935 * 273.27411 * 14 11 10 16 16 C 1.38253 * 119.99950 * 179.97438 * 15 14 11 17 17 C 1.38215 * 120.00178 * 359.97438 * 16 15 14 18 18 C 1.38257 * 119.99815 * 359.97438 * 17 16 15 19 Xx 1.81004 * 119.99927 * 179.97438 * 18 17 16 20 19 F 9.70921 * 134.97735 * 357.38244 * 3 1 2 21 20 F 1.60995 * 90.00022 * 315.00243 * 19 18 17 22 21 F 1.61003 * 89.99775 * 135.00218 * 19 18 17 23 22 F 1.60999 * 89.99966 * 45.00375 * 19 18 17 24 23 F 1.60999 * 90.00034 * 225.00375 * 19 18 17 25 24 C 1.38217 * 120.00075 * 359.81824 * 18 17 16 26 25 H 1.09007 * 109.47300 * 59.99826 * 1 2 3 27 26 H 1.08998 * 109.47546 * 179.97438 * 1 2 3 28 27 H 1.08998 * 109.47375 * 299.99346 * 1 2 3 29 28 H 1.08997 * 109.47373 * 120.00361 * 2 1 3 30 29 H 1.09000 * 109.46993 * 240.00284 * 2 1 3 31 30 H 1.08999 * 109.47554 * 305.56554 * 3 2 1 32 31 H 1.09009 * 109.46813 * 65.56205 * 3 2 1 33 32 H 1.08996 * 109.47765 * 305.24959 * 6 4 3 34 33 H 1.09004 * 109.47135 * 65.25538 * 6 4 3 35 34 H 0.96999 * 120.00207 * 282.23038 * 10 4 3 36 35 H 1.07998 * 119.99766 * 359.97438 * 15 14 11 37 36 H 1.07997 * 119.99803 * 179.97438 * 16 15 14 38 37 H 1.08000 * 120.00039 * 179.97438 * 17 16 15 39 38 H 1.08000 * 119.99526 * 180.02562 * 25 18 17 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 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 3.5635 1.4447 -0.1397 5 1 3.8483 0.8720 -1.0223 6 6 4.0603 2.8846 -0.2840 7 6 5.5436 2.8800 -0.5503 8 8 6.1263 1.8252 -0.7359 9 8 6.1609 3.9310 -0.5802 10 7 4.1640 0.8379 1.0508 11 16 4.7258 -0.7187 0.9929 12 8 5.3200 -0.9783 2.2574 13 8 3.6728 -1.5055 0.4528 14 6 6.0326 -0.7582 -0.1883 15 6 5.7491 -0.9589 -1.5261 16 6 6.7744 -0.9894 -2.4530 17 6 8.0829 -0.8185 -2.0420 18 6 8.3664 -0.6166 -0.7039 19 9 11.6045 -0.1973 0.3137 20 9 10.5325 -1.6287 -1.0938 21 9 9.6276 0.8416 0.7628 22 9 10.3331 0.6199 -1.3907 23 9 9.8271 -1.4070 1.0596 24 6 7.3410 -0.5819 0.2222 25 1 -0.3634 0.5139 -0.8900 26 1 -0.3634 -1.0276 -0.0005 27 1 -0.3634 0.5137 0.8900 28 1 1.8933 -0.5139 0.8899 29 1 1.8932 -0.5138 -0.8900 30 1 1.5975 1.9843 -0.8359 31 1 1.7602 1.9267 0.9357 32 1 3.5436 3.3658 -1.1143 33 1 3.8582 3.4326 0.6363 34 1 4.2326 1.3480 1.8730 35 1 4.7266 -1.0920 -1.8473 36 1 6.5529 -1.1466 -3.4982 37 1 8.8839 -0.8427 -2.7660 38 1 7.5625 -0.4238 1.2673 RHF calculation, no. of doubly occupied orbitals= 67 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET