Wall clock time and date at job start Wed Jan 15 2020 12:45:46 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 O 2 2 C 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.09011 * 112.84773 * 279.66735 * 4 2 1 6 6 C 1.53781 * 113.61419 * 50.85939 * 4 2 1 7 7 C 1.53786 * 87.08069 * 139.98791 * 6 4 2 8 8 H 1.09001 * 113.61375 * 220.02211 * 7 6 4 9 9 N 1.46497 * 113.61871 * 89.20004 * 7 6 4 10 10 S 1.65598 * 120.00320 * 145.00191 * 9 7 6 11 11 O 1.42102 * 106.40508 * 178.54258 * 10 9 7 12 12 O 1.42103 * 106.39992 * 311.45787 * 10 9 7 13 13 C 1.76199 * 107.21795 * 64.99742 * 10 9 7 14 14 C 1.38229 * 120.00182 * 270.27467 * 13 10 9 15 15 C 1.38234 * 120.00282 * 180.02562 * 14 13 10 16 16 C 1.38237 * 119.99681 * 359.97438 * 15 14 13 17 Xx 1.81004 * 119.99864 * 179.97438 * 16 15 14 18 17 F 9.89308 * 137.65257 * 19.14148 * 3 1 2 19 18 F 1.60996 * 89.99875 * 135.00170 * 17 16 15 20 19 F 1.61000 * 89.99947 * 314.99906 * 17 16 15 21 20 F 1.61001 * 89.99860 * 225.00176 * 17 16 15 22 21 F 1.60994 * 89.99962 * 45.00018 * 17 16 15 23 22 C 1.38236 * 120.00041 * 359.96042 * 16 15 14 24 23 C 1.38236 * 119.99508 * 90.00558 * 13 10 9 25 24 C 1.53781 * 113.61876 * 148.46991 * 4 2 1 26 25 H 1.09001 * 113.61554 * 254.52912 * 6 4 2 27 26 H 1.08993 * 113.61697 * 25.43488 * 6 4 2 28 27 H 0.97004 * 119.99824 * 325.00543 * 9 7 6 29 28 H 1.08003 * 120.00137 * 359.97438 * 14 13 10 30 29 H 1.08002 * 120.00356 * 179.97438 * 15 14 13 31 30 H 1.07998 * 119.99599 * 180.02562 * 23 16 15 32 31 H 1.07995 * 120.00616 * 0.20126 * 24 13 10 33 32 H 1.09000 * 113.57353 * 334.56213 * 25 4 2 34 33 H 1.09000 * 113.70238 * 105.51689 * 25 4 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 1 2.0384 -1.7512 0.9986 6 6 1.5106 -2.2883 -1.0821 7 6 2.9940 -2.6411 -1.2826 8 1 3.2734 -2.7757 -2.3276 9 7 3.4588 -3.7335 -0.4242 10 16 4.5873 -4.8065 -0.9876 11 8 4.8491 -5.7097 0.0778 12 8 4.1380 -5.2254 -2.2690 13 6 6.0775 -3.9047 -1.2531 14 6 6.3190 -3.3143 -2.4794 15 6 7.4884 -2.6072 -2.6879 16 6 8.4161 -2.4902 -1.6698 17 9 11.3089 -0.7401 -2.1852 18 9 9.7621 -0.8374 -0.5188 19 9 10.1332 -2.2927 -3.3671 20 9 10.7854 -2.7420 -1.2324 21 9 9.1099 -0.3880 -2.6535 22 6 8.1740 -3.0795 -0.4430 23 6 7.0027 -3.7830 -0.2332 24 6 3.3209 -1.2414 -0.7310 25 1 0.9133 -3.1153 -0.6982 26 1 1.0568 -1.8022 -1.9456 27 1 3.1054 -3.8282 0.4742 28 1 5.5943 -3.4060 -3.2750 29 1 7.6772 -2.1463 -3.6462 30 1 8.8987 -2.9877 0.3525 31 1 6.8136 -4.2433 0.7253 32 1 3.3622 -0.4683 -1.4983 33 1 4.1839 -1.2251 -0.0654 RHF calculation, no. of doubly occupied orbitals= 63 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