Wall clock time and date at job start Mon Jan 13 2020 17:26:55 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 1.21915 * 1 3 3 O 1.21925 * 119.99957 * 2 1 4 4 C 1.50701 * 120.00203 * 179.72715 * 2 1 3 5 5 C 1.52994 * 109.47077 * 119.99855 * 4 2 1 6 6 C 1.50699 * 109.47507 * 294.99809 * 5 4 2 7 7 O 1.21293 * 119.99397 * 0.02562 * 6 5 4 8 8 N 1.34771 * 120.00264 * 179.97438 * 6 5 4 9 9 C 1.39931 * 119.99822 * 175.36642 * 8 6 5 10 10 C 1.38849 * 120.07062 * 35.33497 * 9 8 6 11 11 C 1.38139 * 119.92800 * 180.02562 * 10 9 8 12 12 C 1.38261 * 120.07013 * 0.02562 * 11 10 9 13 13 C 1.38302 * 120.14258 * 359.97438 * 12 11 10 14 Xx 1.80995 * 119.96708 * 180.02562 * 13 12 11 15 14 F 8.96556 * 116.25511 * 211.63999 * 5 1 2 16 15 F 1.61001 * 89.99862 * 315.00163 * 14 13 12 17 16 F 1.61001 * 90.00138 * 135.00163 * 14 13 12 18 17 F 1.61005 * 89.99856 * 45.00267 * 14 13 12 19 18 F 1.60999 * 90.00420 * 225.00287 * 14 13 12 20 19 C 1.38096 * 120.06857 * 359.68107 * 13 12 11 21 20 C 1.50703 * 109.47064 * 239.99784 * 4 2 1 22 21 C 1.38232 * 120.00114 * 300.27232 * 21 4 2 23 22 C 1.38234 * 119.99963 * 180.02562 * 22 21 4 24 23 C 1.38236 * 119.99970 * 359.97214 * 23 22 21 25 24 C 1.38233 * 120.00220 * 359.97438 * 24 23 22 26 25 C 1.38237 * 119.99673 * 120.00131 * 21 4 2 27 26 H 1.08993 * 109.47127 * 359.97438 * 4 2 1 28 27 H 1.08997 * 109.47493 * 55.00368 * 5 4 2 29 28 H 1.09003 * 109.47121 * 174.99821 * 5 4 2 30 29 H 0.96996 * 120.00236 * 355.36147 * 8 6 5 31 30 H 1.07994 * 120.03646 * 359.97438 * 10 9 8 32 31 H 1.07994 * 119.96385 * 179.97438 * 11 10 9 33 32 H 1.07998 * 119.92884 * 179.97438 * 12 11 10 34 33 H 1.08000 * 120.03585 * 179.97438 * 20 13 12 35 34 H 1.08000 * 120.00095 * 359.97438 * 22 21 4 36 35 H 1.08003 * 119.99943 * 179.97438 * 23 22 21 37 36 H 1.08002 * 119.99624 * 179.97438 * 24 23 22 38 37 H 1.07999 * 120.00435 * 179.97438 * 25 24 23 39 38 H 1.07995 * 120.00399 * 0.22383 * 26 21 4 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 1.9727 -1.3051 0.0062 5 6 2.8523 -1.3920 -1.2426 6 6 1.9790 -1.4419 -2.4697 7 8 0.7717 -1.4104 -2.3565 8 7 2.5393 -1.5203 -3.6929 9 6 1.7299 -1.6643 -4.8253 10 6 0.4925 -1.0370 -4.8803 11 6 -0.3044 -1.1815 -5.9994 12 6 0.1289 -1.9503 -7.0638 13 6 1.3610 -2.5765 -7.0121 14 9 2.4236 -4.4765 -9.6499 15 9 0.4709 -4.2690 -8.4990 16 9 3.3767 -2.8935 -8.3177 17 9 1.4435 -2.4322 -9.4287 18 9 2.4040 -4.7304 -7.3880 19 6 2.1653 -2.4301 -5.8991 20 6 2.8392 -1.3790 1.2370 21 6 3.8145 -0.4238 1.4541 22 6 4.6096 -0.4919 2.5828 23 6 4.4289 -1.5149 3.4948 24 6 3.4528 -2.4695 3.2784 25 6 2.6547 -2.3988 2.1518 26 1 1.2645 -2.1335 0.0106 27 1 3.4997 -0.5167 -1.2927 28 1 3.4632 -2.2935 -1.1946 29 1 3.5036 -1.4770 -3.7884 30 1 0.1530 -0.4373 -4.0488 31 1 -1.2671 -0.6942 -6.0427 32 1 -0.4961 -2.0621 -7.9374 33 1 3.1272 -2.9197 -5.8591 34 1 3.9559 0.3752 0.7414 35 1 5.3720 0.2542 2.7521 36 1 5.0505 -1.5683 4.3764 37 1 3.3119 -3.2690 3.9906 38 1 1.8922 -3.1447 1.9827 RHF calculation, no. of doubly occupied orbitals= 68 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). 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