Wall clock time and date at job start Mon Jan 13 2020 18:28:24 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.22296 * 1 3 3 O 1.22285 * 120.00466 * 2 1 4 4 C 1.47392 * 119.99501 * 179.73197 * 2 1 3 5 5 C 1.31951 * 112.62605 * 92.68210 * 4 2 1 6 6 C 1.47796 * 118.50621 * 354.62587 * 5 4 2 7 7 O 1.21536 * 119.99381 * 5.86155 * 6 5 4 8 8 N 1.34771 * 120.00605 * 185.86516 * 6 5 4 9 9 C 1.39735 * 120.00206 * 185.10620 * 8 6 5 10 10 C 1.38898 * 120.07884 * 33.20644 * 9 8 6 11 11 C 1.38116 * 119.92819 * 180.02562 * 10 9 8 12 12 C 1.38268 * 120.07407 * 0.02562 * 11 10 9 13 13 C 1.38315 * 120.15391 * 359.97438 * 12 11 10 14 Xx 1.80999 * 119.96580 * 180.02562 * 13 12 11 15 14 F 9.00890 * 99.91067 * 230.02873 * 5 1 2 16 15 F 1.61002 * 89.99869 * 315.00371 * 14 13 12 17 16 F 1.61002 * 90.00131 * 135.00371 * 14 13 12 18 17 F 1.60999 * 89.99716 * 45.00527 * 14 13 12 19 18 F 1.60999 * 90.00284 * 225.00527 * 14 13 12 20 19 C 1.38080 * 120.07124 * 359.72865 * 13 12 11 21 20 C 1.51147 * 122.99720 * 174.60085 * 5 4 2 22 21 C 1.53034 * 109.45330 * 80.72925 * 21 5 4 23 22 C 1.52193 * 111.32615 * 323.64678 * 22 21 5 24 23 C 1.51663 * 106.94377 * 281.76585 * 23 22 21 25 24 C 1.52968 * 111.57613 * 67.25632 * 24 23 22 26 25 C 1.48646 * 112.62180 * 272.45054 * 4 2 1 27 26 H 0.97000 * 119.99821 * 5.09886 * 8 6 5 28 27 H 1.08010 * 120.03793 * 359.97438 * 10 9 8 29 28 H 1.08000 * 119.96902 * 180.02562 * 11 10 9 30 29 H 1.08007 * 119.92907 * 179.97438 * 12 11 10 31 30 H 1.08000 * 120.03537 * 180.02562 * 20 13 12 32 31 H 1.08991 * 109.47577 * 200.72662 * 21 5 4 33 32 H 1.09002 * 109.47430 * 320.73745 * 21 5 4 34 33 H 1.09003 * 109.10643 * 84.11417 * 22 21 5 35 34 H 1.08994 * 109.11362 * 203.17110 * 22 21 5 36 35 H 1.09003 * 109.95525 * 41.12839 * 23 22 21 37 36 H 1.08999 * 109.95444 * 162.40458 * 23 22 21 38 37 H 1.09003 * 109.05655 * 187.79479 * 24 23 22 39 38 H 1.09000 * 109.06326 * 306.71134 * 24 23 22 40 39 H 1.09002 * 109.70241 * 177.32669 * 25 24 23 41 40 H 1.09003 * 109.70298 * 297.92988 * 25 24 23 42 41 H 1.09007 * 109.24881 * 300.41578 * 26 4 2 43 42 H 1.08999 * 108.74424 * 59.17735 * 26 4 2 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 1.2230 0.0000 0.0000 3 8 1.8345 1.0590 0.0000 4 6 1.9598 -1.2765 0.0060 5 6 2.2629 -1.6933 -1.2087 6 6 1.7432 -0.9339 -2.3652 7 8 1.1440 0.1084 -2.1879 8 7 1.9337 -1.3973 -3.6164 9 6 1.5374 -0.6287 -4.7140 10 6 1.6046 0.7574 -4.6539 11 6 1.2116 1.5140 -5.7405 12 6 0.7512 0.8933 -6.8870 13 6 0.6830 -0.4867 -6.9504 14 9 -0.4541 -2.0121 -9.7922 15 9 -1.1360 -0.2417 -8.5313 16 9 1.2962 -2.3463 -8.3767 17 9 0.9889 -0.3095 -9.3468 18 9 -0.8286 -2.2785 -7.5612 19 6 1.0801 -1.2494 -5.8700 20 6 3.1179 -2.9118 -1.4714 21 6 2.2611 -4.1731 -1.3421 22 6 1.2288 -4.0297 -0.2330 23 6 1.9565 -4.2502 1.0793 24 6 2.9538 -3.1261 1.3652 25 6 2.1948 -1.7946 1.3793 26 1 2.3460 -2.2643 -3.7549 27 1 1.9630 1.2430 -3.7582 28 1 1.2640 2.5918 -5.6947 29 1 0.4441 1.4873 -7.7352 30 1 1.0269 -2.3269 -5.9202 31 1 3.5317 -2.8552 -2.4781 32 1 3.9307 -2.9486 -0.7460 33 1 1.7474 -4.3539 -2.2863 34 1 2.9073 -5.0224 -1.1204 35 1 0.7957 -3.0297 -0.2550 36 1 0.4458 -4.7782 -0.3546 37 1 1.2269 -4.2929 1.8880 38 1 2.4921 -5.1984 1.0344 39 1 3.4238 -3.2897 2.3350 40 1 3.7157 -3.1038 0.5861 41 1 2.7717 -1.0632 1.9454 42 1 1.2317 -1.9402 1.8683 RHF calculation, no. of doubly occupied orbitals= 70 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