Wall clock time and date at job start Mon Jan 13 2020 19:10:48 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 C 1.52994 * 109.47363 * 180.02562 * 5 4 2 7 7 C 1.53003 * 109.46837 * 180.02562 * 6 5 4 8 8 C 1.53003 * 109.47020 * 180.02562 * 7 6 5 9 9 C 1.52996 * 109.47298 * 179.97438 * 8 7 6 10 10 C 1.50702 * 109.47155 * 179.97438 * 9 8 7 11 11 O 1.21283 * 119.99788 * 0.02562 * 10 9 8 12 12 N 1.34775 * 119.99785 * 179.97438 * 10 9 8 13 13 C 1.46507 * 119.99876 * 180.02562 * 12 10 9 14 14 C 1.50700 * 109.46956 * 180.02562 * 13 12 10 15 15 C 1.38204 * 120.00202 * 270.27396 * 14 13 12 16 16 C 1.38258 * 120.00237 * 180.02562 * 15 14 13 17 17 C 1.38221 * 119.99752 * 359.97431 * 16 15 14 18 18 C 1.38253 * 119.99873 * 359.97438 * 17 16 15 19 Xx 1.81001 * 119.99952 * 179.97438 * 18 17 16 20 19 F 9.19549 * 145.44493 * 232.88446 * 9 1 2 21 20 F 1.61000 * 89.99964 * 314.99909 * 19 18 17 22 21 F 1.61000 * 90.00035 * 134.99909 * 19 18 17 23 22 F 1.60996 * 89.99838 * 44.99852 * 19 18 17 24 23 F 1.61005 * 90.00044 * 224.99898 * 19 18 17 25 24 C 1.38216 * 120.00001 * 359.81265 * 18 17 16 26 25 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 27 26 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 28 27 H 1.09004 * 109.46841 * 300.00796 * 5 4 2 29 28 H 1.09008 * 109.46635 * 60.00100 * 5 4 2 30 29 H 1.08998 * 109.46965 * 299.99911 * 6 5 4 31 30 H 1.08994 * 109.47339 * 60.00450 * 6 5 4 32 31 H 1.08998 * 109.46943 * 299.99523 * 7 6 5 33 32 H 1.08994 * 109.47547 * 60.00230 * 7 6 5 34 33 H 1.08996 * 109.47187 * 300.00266 * 8 7 6 35 34 H 1.09008 * 109.46785 * 59.99615 * 8 7 6 36 35 H 1.08996 * 109.47544 * 300.00446 * 9 8 7 37 36 H 1.09002 * 109.46930 * 60.00624 * 9 8 7 38 37 H 0.97000 * 120.00523 * 0.02562 * 12 10 9 39 38 H 1.08996 * 109.47354 * 300.00743 * 13 12 10 40 39 H 1.09002 * 109.46505 * 60.00544 * 13 12 10 41 40 H 1.08002 * 119.99954 * 359.97438 * 15 14 13 42 41 H 1.07999 * 120.00365 * 179.97438 * 16 15 14 43 42 H 1.07992 * 119.99624 * 179.97438 * 17 16 15 44 43 H 1.07999 * 119.99991 * 179.97438 * 25 18 17 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 6 0.9787 -2.4680 0.0123 6 6 1.7437 -3.7929 0.0191 7 6 0.7495 -4.9559 0.0246 8 6 1.5145 -6.2809 0.0321 9 6 0.5204 -7.4438 0.0382 10 6 1.2740 -8.7488 0.0450 11 8 2.4868 -8.7487 0.0454 12 7 0.6001 -9.9160 0.0517 13 6 1.3327 -11.1848 0.0588 14 6 0.3534 -12.3302 0.0647 15 6 -0.1004 -12.8452 1.2642 16 6 -0.9984 -13.8964 1.2696 17 6 -1.4427 -14.4319 0.0753 18 6 -0.9895 -13.9160 -1.1246 19 9 -2.0910 -15.2393 -4.0809 20 9 -1.3466 -16.1018 -2.1060 21 9 -1.7950 -13.1336 -3.2710 22 9 -3.0789 -14.6243 -2.1250 23 9 -0.0626 -14.6110 -3.2521 24 6 -0.0952 -12.8622 -1.1300 25 1 2.5995 -1.3670 -0.8835 26 1 2.5994 -1.3585 0.8964 27 1 0.3523 -2.4058 0.9022 28 1 0.3517 -2.4146 -0.8779 29 1 2.3703 -3.8552 -0.8706 30 1 2.3704 -3.8460 0.9094 31 1 0.1226 -4.8937 0.9141 32 1 0.1232 -4.9027 -0.8658 33 1 2.1418 -6.3433 -0.8571 34 1 2.1407 -6.3338 0.9229 35 1 -0.1066 -7.3812 0.9276 36 1 -0.1059 -7.3910 -0.8523 37 1 -0.3699 -9.9161 0.0517 38 1 1.9594 -11.2475 -0.8308 39 1 1.9593 -11.2374 0.9492 40 1 0.2471 -12.4271 2.1974 41 1 -1.3527 -14.2992 2.2070 42 1 -2.1438 -15.2533 0.0796 43 1 0.2592 -12.4595 -2.0673 RHF calculation, no. of doubly occupied orbitals= 69 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