Wall clock time and date at job start Tue Jan 14 2020 11:42:53 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 1.21921 * 1 3 3 O 1.21928 * 119.99514 * 2 1 4 4 C 1.50699 * 120.00644 * 179.72266 * 2 1 3 5 5 C 1.53006 * 109.46832 * 359.97438 * 4 2 1 6 6 C 1.52995 * 109.47296 * 179.97438 * 5 4 2 7 7 C 1.52992 * 109.47334 * 180.02562 * 6 5 4 8 8 N 1.46498 * 109.47314 * 180.02562 * 7 6 5 9 9 C 1.34776 * 120.00213 * 179.97438 * 8 7 6 10 10 O 1.21590 * 120.00317 * 0.02562 * 9 8 7 11 11 N 1.34778 * 120.00187 * 179.97438 * 9 8 7 12 12 C 1.39945 * 120.00179 * 175.37515 * 11 9 8 13 13 C 1.38863 * 120.07146 * 215.35666 * 12 11 9 14 14 C 1.38114 * 119.93326 * 179.97438 * 13 12 11 15 15 C 1.38287 * 120.06666 * 0.02562 * 14 13 12 16 Xx 1.80999 * 119.92829 * 179.97438 * 15 14 13 17 16 F 9.67584 * 143.48917 * 174.70100 * 8 1 2 18 17 F 1.61002 * 89.99778 * 134.99943 * 16 15 14 19 18 F 1.60997 * 89.99916 * 314.99926 * 16 15 14 20 19 F 1.61003 * 90.00120 * 224.99884 * 16 15 14 21 20 F 1.61000 * 90.00061 * 45.00180 * 16 15 14 22 21 C 1.38282 * 120.14148 * 359.97438 * 15 14 13 23 22 C 1.38109 * 120.06755 * 359.78979 * 22 15 14 24 23 H 1.08997 * 109.47421 * 119.99479 * 4 2 1 25 24 H 1.09002 * 109.46979 * 240.00495 * 4 2 1 26 25 H 1.08994 * 109.47272 * 300.00668 * 5 4 2 27 26 H 1.09008 * 109.47026 * 60.00211 * 5 4 2 28 27 H 1.09003 * 109.47411 * 300.00285 * 6 5 4 29 28 H 1.09000 * 109.47011 * 59.99891 * 6 5 4 30 29 H 1.09002 * 109.47212 * 299.99957 * 7 6 5 31 30 H 1.09000 * 109.47482 * 59.99786 * 7 6 5 32 31 H 0.96996 * 120.00282 * 359.97438 * 8 7 6 33 32 H 0.96999 * 119.99830 * 355.37662 * 11 9 8 34 33 H 1.08001 * 120.03642 * 359.95638 * 13 12 11 35 34 H 1.07996 * 119.97059 * 179.97438 * 14 13 12 36 35 H 1.07996 * 119.96455 * 180.02562 * 22 15 14 37 36 H 1.08005 * 120.03531 * 180.02562 * 23 22 15 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 1.0560 0.0000 4 6 1.9728 -1.3050 0.0063 5 6 0.9786 -2.4680 0.0126 6 6 1.7437 -3.7929 0.0184 7 6 0.7495 -4.9559 0.0240 8 7 1.4821 -6.2245 0.0301 9 6 0.8083 -7.3918 0.0363 10 8 -0.4076 -7.3919 0.0363 11 7 1.4822 -8.5589 0.0414 12 6 0.7861 -9.7685 0.1455 13 6 1.3364 -10.8294 0.8525 14 6 0.6467 -12.0217 0.9538 15 6 -0.5906 -12.1597 0.3518 16 9 -2.2930 -15.1150 0.6048 17 9 -2.8443 -12.9167 0.8164 18 9 -0.1376 -14.5313 0.1565 19 9 -1.8362 -13.6606 -1.0848 20 9 -1.1458 -13.7875 2.0577 21 6 -1.1414 -11.1051 -0.3529 22 6 -0.4588 -9.9087 -0.4538 23 1 2.5994 -1.3671 -0.8834 24 1 2.5994 -1.3584 0.8966 25 1 0.3523 -2.4058 0.9024 26 1 0.3516 -2.4148 -0.8775 27 1 2.3697 -3.8549 -0.8718 28 1 2.3710 -3.8464 0.9081 29 1 0.1232 -4.8941 0.9139 30 1 0.1225 -4.9022 -0.8660 31 1 2.4520 -6.2245 0.0298 32 1 2.4498 -8.5606 -0.0270 33 1 2.3030 -10.7225 1.3223 34 1 1.0743 -12.8474 1.5031 35 1 -2.1080 -11.2158 -0.8216 36 1 -0.8897 -9.0852 -1.0039 RHF calculation, no. of doubly occupied orbitals= 63 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