Wall clock time and date at job start Wed Jan 15 2020 09:29:30 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 1.46899 * 1 3 3 H 1.00893 * 109.47048 * 2 1 4 4 C 1.46903 * 109.46970 * 239.99866 * 2 1 3 5 5 C 1.50702 * 109.46672 * 65.00337 * 4 2 1 6 6 C 1.38211 * 119.99824 * 270.26580 * 5 4 2 7 7 C 1.38258 * 119.99879 * 180.02562 * 6 5 4 8 8 C 1.38209 * 120.00098 * 359.97438 * 7 6 5 9 9 C 1.38256 * 119.99863 * 359.97438 * 8 7 6 10 Xx 1.81001 * 119.99865 * 179.97438 * 9 8 7 11 10 F 7.25788 * 111.43387 * 308.19805 * 2 1 3 12 11 F 1.61004 * 89.99890 * 315.00220 * 10 9 8 13 12 F 1.60995 * 90.00242 * 135.00153 * 10 9 8 14 13 F 1.61003 * 90.00181 * 45.00140 * 10 9 8 15 14 F 1.60998 * 90.00078 * 224.99994 * 10 9 8 16 15 C 1.38209 * 120.00161 * 359.81657 * 9 8 7 17 16 C 1.46907 * 109.47177 * 120.00219 * 2 1 3 18 17 C 1.53003 * 109.46790 * 293.35363 * 17 2 1 19 18 C 1.54888 * 129.09402 * 65.63386 * 18 17 2 20 19 C 1.54888 * 78.60437 * 180.45327 * 19 18 17 21 20 C 1.50696 * 129.08824 * 179.54735 * 20 19 18 22 21 O 1.21922 * 120.00042 * 149.99932 * 21 20 19 23 22 O 1.21926 * 119.99959 * 329.99723 * 21 20 19 24 23 C 1.54411 * 129.01020 * 185.57324 * 18 17 2 25 24 C 1.54887 * 129.08815 * 305.50746 * 18 17 2 26 25 H 1.08999 * 109.47107 * 186.95331 * 1 2 3 27 26 H 1.09006 * 109.46936 * 306.95403 * 1 2 3 28 27 H 1.08996 * 109.47341 * 66.95342 * 1 2 3 29 28 H 1.09004 * 109.47103 * 185.00016 * 4 2 1 30 29 H 1.08996 * 109.47041 * 304.99940 * 4 2 1 31 30 H 1.07996 * 119.99875 * 359.97438 * 6 5 4 32 31 H 1.08000 * 119.99386 * 179.97438 * 7 6 5 33 32 H 1.08000 * 119.99961 * 179.97438 * 8 7 6 34 33 H 1.08005 * 119.99885 * 179.97438 * 16 9 8 35 34 H 1.08998 * 109.47175 * 53.35160 * 17 2 1 36 35 H 1.09001 * 109.46845 * 173.35345 * 17 2 1 37 36 H 1.08999 * 114.97922 * 292.87081 * 19 18 17 38 37 H 1.08999 * 114.97213 * 68.03602 * 19 18 17 39 38 H 1.08996 * 115.82928 * 292.18693 * 24 18 17 40 39 H 1.09006 * 114.54925 * 67.79207 * 24 18 17 41 40 H 1.09004 * 116.23611 * 291.91629 * 25 18 17 42 41 H 1.09001 * 113.73084 * 67.08828 * 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 7 1.4690 0.0000 0.0000 3 1 1.8053 0.9512 0.0000 4 6 1.9586 -0.6925 -1.1995 5 6 1.5600 0.0859 -2.4267 6 6 0.3519 -0.1722 -3.0465 7 6 -0.0137 0.5415 -4.1728 8 6 0.8287 1.5135 -4.6786 9 6 2.0367 1.7724 -4.0579 10 9 4.1212 4.1777 -5.3093 11 9 2.8973 2.4803 -6.2089 12 9 3.3833 3.6093 -3.2327 13 9 1.8875 4.0411 -4.8941 14 9 4.3931 2.0486 -4.5473 15 6 2.4002 1.0619 -2.9296 16 6 1.9587 -0.6926 1.1995 17 6 1.5895 0.1186 2.4431 18 6 0.1884 0.4339 3.0232 19 6 1.1087 1.1677 4.0300 20 6 0.7336 1.9800 5.2426 21 8 1.4876 2.0311 6.1993 22 8 -0.3240 2.5863 5.2669 23 6 1.9799 -0.1291 3.9164 24 6 1.8946 1.6021 2.7675 25 1 -0.3633 -1.0201 0.1244 26 1 -0.3633 0.6178 0.8213 27 1 -0.3634 0.4023 -0.9456 28 1 3.0450 -0.7708 -1.1558 29 1 1.5240 -1.6911 -1.2453 30 1 -0.3062 -0.9320 -2.6515 31 1 -0.9575 0.3395 -4.6573 32 1 0.5434 2.0707 -5.5586 33 1 3.3441 1.2639 -2.4450 34 1 1.5015 -1.6801 1.2609 35 1 3.0422 -0.7967 1.1419 36 1 -0.4296 1.0853 2.4053 37 1 -0.3455 -0.4252 3.4292 38 1 1.5471 -1.0156 4.3797 39 1 3.0393 0.0085 4.1335 40 1 2.9414 1.8522 2.9404 41 1 1.3735 2.3086 2.1213 RHF calculation, no. of doubly occupied orbitals= 65 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