Wall clock time and date at job start Wed Jan 15 2020 09:33:31 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= 0 * 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 C 2 2 N 1.46906 * 1 3 3 H 1.00898 * 109.46959 * 2 1 4 4 C 1.46899 * 109.46905 * 240.00187 * 2 1 3 5 5 C 1.53002 * 109.46944 * 65.00073 * 4 2 1 6 6 C 1.53008 * 109.46995 * 179.97438 * 5 4 2 7 7 C 1.53002 * 109.46995 * 180.02562 * 6 5 4 8 8 C 1.52997 * 109.46921 * 180.02562 * 7 6 5 9 9 C 1.50697 * 109.47050 * 180.02562 * 8 7 6 10 10 O 1.21922 * 120.00048 * 359.97438 * 9 8 7 11 11 O 1.21930 * 119.99749 * 180.02562 * 9 8 7 12 12 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 13 13 C 1.50704 * 109.46950 * 294.99510 * 12 2 1 14 14 C 1.38206 * 120.00403 * 270.27393 * 13 12 2 15 15 C 1.38249 * 120.00218 * 180.02562 * 14 13 12 16 16 C 1.38216 * 120.00147 * 359.97438 * 15 14 13 17 17 C 1.38253 * 119.99684 * 359.97438 * 16 15 14 18 Xx 1.81004 * 119.99949 * 179.97438 * 17 16 15 19 18 F 7.25788 * 52.12948 * 91.23428 * 2 1 3 20 19 F 1.61005 * 89.99591 * 314.99947 * 18 17 16 21 20 F 1.60992 * 90.00258 * 134.99984 * 18 17 16 22 21 F 1.60993 * 89.99957 * 44.99685 * 18 17 16 23 22 F 1.61004 * 89.99954 * 225.00157 * 18 17 16 24 23 C 1.38211 * 120.00276 * 359.81782 * 17 16 15 25 24 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 26 25 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 27 26 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 28 27 H 1.09000 * 109.47275 * 184.99740 * 4 2 1 29 28 H 1.08994 * 109.47490 * 305.00235 * 4 2 1 30 29 H 1.09000 * 109.47312 * 299.99631 * 5 4 2 31 30 H 1.08998 * 109.47141 * 60.00511 * 5 4 2 32 31 H 1.09000 * 109.47044 * 300.00107 * 6 5 4 33 32 H 1.09007 * 109.46604 * 60.00229 * 6 5 4 34 33 H 1.09000 * 109.46863 * 300.00231 * 7 6 5 35 34 H 1.08994 * 109.46895 * 60.00109 * 7 6 5 36 35 H 1.09001 * 109.47072 * 300.00409 * 8 7 6 37 36 H 1.09003 * 109.47165 * 59.99664 * 8 7 6 38 37 H 1.08993 * 109.47334 * 54.99719 * 12 2 1 39 38 H 1.09003 * 109.46998 * 175.00272 * 12 2 1 40 39 H 1.08004 * 120.00014 * 359.97438 * 14 13 12 41 40 H 1.08001 * 120.00156 * 179.97438 * 15 14 13 42 41 H 1.08002 * 120.00171 * 179.97438 * 16 15 14 43 42 H 1.07994 * 120.00157 * 180.02562 * 24 17 16 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 7 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6925 -1.1995 5 6 1.5539 0.0978 -2.4455 6 6 2.0644 -0.6231 -3.6948 7 6 1.6601 0.1675 -4.9408 8 6 2.1701 -0.5537 -6.1900 9 6 1.7725 0.2253 -7.4173 10 8 1.1395 1.2611 -7.3033 11 8 2.0830 -0.1808 -8.5242 12 6 1.9587 -0.6926 1.1994 13 6 1.5601 0.0858 2.4268 14 6 2.3974 1.0654 2.9261 15 6 2.0320 1.7790 4.0524 16 6 0.8289 1.5132 4.6787 17 6 -0.0093 0.5340 4.1786 18 9 -2.9864 -0.1234 5.7280 19 9 -0.8457 0.2147 6.4295 20 9 -2.3231 0.1560 3.5691 21 9 -1.8732 1.7649 5.1161 22 9 -1.2956 -1.3943 4.8825 23 6 0.3541 -0.1765 3.0502 24 1 -0.3634 -1.0276 -0.0005 25 1 -0.3633 0.5138 0.8900 26 1 -0.3633 0.5139 -0.8900 27 1 3.0450 -0.7707 -1.1559 28 1 1.5241 -1.6909 -1.2455 29 1 0.4676 0.1760 -2.4892 30 1 1.9886 1.0963 -2.3996 31 1 3.1507 -0.7010 -3.6509 32 1 1.6300 -1.6218 -3.7409 33 1 0.5738 0.2458 -4.9848 34 1 2.0948 1.1660 -4.8944 35 1 3.2564 -0.6324 -6.1462 36 1 1.7351 -1.5521 -6.2362 37 1 1.5241 -1.6910 1.2453 38 1 3.0450 -0.7707 1.1557 39 1 3.3377 1.2728 2.4369 40 1 2.6865 2.5442 4.4428 41 1 0.5436 2.0704 5.5588 42 1 -0.3008 -0.9411 2.6593 RHF calculation, no. of doubly occupied orbitals= 64 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