Wall clock time and date at job start Tue Jan 14 2020 12:42:45 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 1.21929 * 1 3 3 O 1.21921 * 119.99976 * 2 1 4 4 C 1.50696 * 119.99526 * 179.72069 * 2 1 3 5 5 C 1.52998 * 109.47256 * 30.00663 * 4 2 1 6 6 C 1.53001 * 109.47445 * 179.97438 * 5 4 2 7 7 C 1.52998 * 109.47026 * 299.99891 * 6 5 4 8 8 C 1.53005 * 109.47396 * 59.99436 * 7 6 5 9 9 N 1.46502 * 109.47206 * 180.02562 * 8 7 6 10 10 C 1.34773 * 120.00332 * 275.00311 * 9 8 7 11 11 O 1.21594 * 119.99662 * 0.02562 * 10 9 8 12 12 N 1.34774 * 120.00433 * 180.02562 * 10 9 8 13 13 C 1.39941 * 120.00015 * 175.37236 * 12 10 9 14 14 C 1.38870 * 120.06698 * 215.35197 * 13 12 10 15 15 C 1.38117 * 119.92895 * 179.97438 * 14 13 12 16 16 C 1.38282 * 120.06717 * 0.02562 * 15 14 13 17 Xx 1.80996 * 119.92532 * 179.97438 * 16 15 14 18 17 F 9.67581 * 155.43642 * 79.53264 * 9 1 2 19 18 F 1.60996 * 89.99958 * 135.00469 * 17 16 15 20 19 F 1.61001 * 90.00151 * 315.00007 * 17 16 15 21 20 F 1.61005 * 89.99848 * 225.00291 * 17 16 15 22 21 F 1.60992 * 90.00261 * 45.00123 * 17 16 15 23 22 C 1.38278 * 120.14438 * 359.97438 * 16 15 14 24 23 C 1.38117 * 120.06824 * 359.78642 * 23 16 15 25 24 C 1.52998 * 109.47050 * 300.00545 * 8 7 6 26 25 H 1.09000 * 109.47674 * 269.99645 * 4 2 1 27 26 H 1.09002 * 109.46811 * 299.98857 * 5 4 2 28 27 H 1.08996 * 109.47774 * 59.99668 * 5 4 2 29 28 H 1.09010 * 109.47198 * 59.99053 * 6 5 4 30 29 H 1.08992 * 109.47305 * 179.97438 * 6 5 4 31 30 H 1.08997 * 109.47302 * 179.97438 * 7 6 5 32 31 H 1.08999 * 109.46875 * 299.99801 * 7 6 5 33 32 H 1.08999 * 109.46810 * 60.00326 * 8 7 6 34 33 H 0.96996 * 119.99773 * 95.00062 * 9 8 7 35 34 H 0.96999 * 119.99296 * 355.37100 * 12 10 9 36 35 H 1.08001 * 120.03271 * 359.96568 * 14 13 12 37 36 H 1.07996 * 119.96363 * 179.97438 * 15 14 13 38 37 H 1.07994 * 119.96863 * 180.02562 * 23 16 15 39 38 H 1.07998 * 120.03792 * 180.02562 * 24 23 16 40 39 H 1.08999 * 109.47134 * 299.99582 * 25 8 7 41 40 H 1.09003 * 109.47133 * 179.97438 * 25 8 7 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0064 5 6 1.1458 -2.3748 -0.7098 6 6 1.9109 -3.6997 -0.7039 7 6 3.2476 -3.5199 -1.4263 8 6 4.0746 -2.4501 -0.7103 9 7 5.3542 -2.2776 -1.4024 10 6 6.3913 -3.0884 -1.1136 11 8 6.2647 -3.9636 -0.2790 12 7 7.5686 -2.9294 -1.7500 13 6 8.6731 -3.7062 -1.3825 14 6 9.9499 -3.1613 -1.4187 15 6 11.0380 -3.9304 -1.0549 16 6 10.8569 -5.2419 -0.6556 17 9 13.5533 -7.1435 0.2465 18 9 11.4796 -6.7841 1.1055 19 9 13.0913 -5.7091 -1.4665 20 9 11.7127 -7.4731 -1.0520 21 9 12.8582 -5.0200 0.6910 22 6 9.5868 -5.7874 -0.6186 23 6 8.4942 -5.0220 -0.9763 24 6 3.3093 -1.1253 -0.7161 25 1 2.1544 -1.6148 1.0355 26 1 0.1934 -2.5027 -0.1953 27 1 0.9642 -2.0652 -1.7390 28 1 2.0930 -4.0096 0.3252 29 1 1.3217 -4.4619 -1.2137 30 1 3.7929 -4.4637 -1.4218 31 1 3.0656 -3.2100 -2.4554 32 1 4.2566 -2.7601 0.3188 33 1 5.4550 -1.5797 -2.0684 34 1 7.6503 -2.2764 -2.4626 35 1 10.0920 -2.1372 -1.7310 36 1 12.0312 -3.5074 -1.0832 37 1 9.4486 -6.8118 -0.3059 38 1 7.5024 -5.4484 -0.9468 39 1 3.1273 -0.8154 -1.7452 40 1 3.8982 -0.3633 -0.2056 RHF calculation, no. of doubly occupied orbitals= 68 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