Wall clock time and date at job start Tue Jan 14 2020 11:35:54 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21927 * 1 3 3 O 1.21922 * 119.99779 * 2 1 4 4 C 1.50699 * 119.99905 * 179.71917 * 2 1 3 5 5 C 1.50694 * 109.47108 * 0.02562 * 4 2 1 6 6 C 1.38264 * 119.96307 * 270.27250 * 5 4 2 7 7 C 1.38308 * 120.13705 * 180.02562 * 6 5 4 8 8 C 1.38086 * 120.07441 * 0.02562 * 7 6 5 9 9 C 1.38892 * 119.92746 * 359.97438 * 8 7 6 10 10 N 1.39934 * 120.07190 * 180.02562 * 9 8 7 11 11 C 1.34786 * 119.99582 * 33.08386 * 10 9 8 12 12 O 1.21585 * 120.00181 * 5.18350 * 11 10 9 13 13 N 1.34776 * 119.99747 * 185.18221 * 11 10 9 14 14 C 1.39940 * 119.99873 * 185.17856 * 13 11 10 15 15 C 1.38863 * 120.06778 * 213.28988 * 14 13 11 16 16 C 1.38117 * 119.93041 * 179.97438 * 15 14 13 17 17 C 1.38281 * 120.06519 * 0.02562 * 16 15 14 18 Xx 1.81010 * 119.92747 * 179.97438 * 17 16 15 19 18 F 9.67529 * 122.33805 * 181.53623 * 10 1 2 20 19 F 1.61000 * 89.99853 * 134.99563 * 18 17 16 21 20 F 1.61000 * 89.99644 * 314.99595 * 18 17 16 22 21 F 1.61002 * 89.99900 * 224.99616 * 18 17 16 23 22 F 1.60995 * 89.99833 * 44.99555 * 18 17 16 24 23 C 1.38285 * 120.14428 * 359.95110 * 17 16 15 25 24 C 1.38113 * 120.06538 * 359.79422 * 24 17 16 26 25 C 1.38129 * 119.96794 * 90.00235 * 5 4 2 27 26 H 1.08998 * 109.46922 * 120.00386 * 4 2 1 28 27 H 1.08999 * 109.46829 * 239.99942 * 4 2 1 29 28 H 1.07998 * 119.93115 * 359.97438 * 6 5 4 30 29 H 1.08001 * 119.95846 * 179.97438 * 7 6 5 31 30 H 1.07997 * 120.03967 * 179.97438 * 8 7 6 32 31 H 0.96996 * 120.00648 * 213.08062 * 10 9 8 33 32 H 0.96994 * 119.99963 * 5.17985 * 13 11 10 34 33 H 1.08001 * 120.03613 * 359.94763 * 15 14 13 35 34 H 1.07989 * 119.96956 * 179.97438 * 16 15 14 36 35 H 1.08002 * 119.96588 * 180.02562 * 24 17 16 37 36 H 1.08000 * 120.02760 * 179.97438 * 25 24 17 38 37 H 1.08003 * 120.03010 * 0.26916 * 26 5 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0064 5 6 0.9935 -2.4505 0.0114 6 6 0.5399 -2.9660 1.2115 7 6 -0.3585 -4.0175 1.2202 8 6 -0.8049 -4.5562 0.0297 9 6 -0.3512 -4.0405 -1.1775 10 7 -0.8021 -4.5838 -2.3857 11 6 -2.0553 -5.0709 -2.4795 12 8 -2.8246 -4.9537 -1.5453 13 7 -2.4556 -5.6880 -3.6088 14 6 -3.7866 -6.0972 -3.7484 15 6 -4.0894 -7.2466 -4.4664 16 6 -5.4039 -7.6482 -4.6019 17 6 -6.4179 -6.9067 -4.0239 18 9 -9.6709 -7.9073 -4.3626 19 9 -8.3890 -7.1584 -2.6383 20 9 -7.8897 -7.7137 -5.7706 21 9 -8.5697 -5.9217 -4.5415 22 9 -7.7091 -8.9504 -3.8674 23 6 -6.1196 -5.7619 -3.3078 24 6 -4.8067 -5.3580 -3.1643 25 6 0.5456 -2.9805 -1.1829 26 1 2.5994 -1.3671 -0.8833 27 1 2.5994 -1.3584 0.8967 28 1 0.8885 -2.5473 2.1439 29 1 -0.7105 -4.4183 2.1593 30 1 -1.5061 -5.3776 0.0372 31 1 -0.2128 -4.6097 -3.1557 32 1 -1.8213 -5.8484 -4.3248 33 1 -3.2979 -7.8257 -4.9188 34 1 -5.6401 -8.5417 -5.1605 35 1 -6.9138 -5.1852 -2.8572 36 1 -4.5744 -4.4636 -2.6053 37 1 0.9003 -2.5773 -2.1200 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