Wall clock time and date at job start Mon Jan 13 2020 18:18:08 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 1.22293 * 1 3 3 O 1.22291 * 119.99649 * 2 1 4 4 C 1.47391 * 120.00016 * 179.72966 * 2 1 3 5 5 C 1.32909 * 119.87532 * 85.06870 * 4 2 1 6 6 C 1.47806 * 119.87819 * 359.97438 * 5 4 2 7 7 O 1.21528 * 119.99713 * 5.19230 * 6 5 4 8 8 N 1.34776 * 119.99629 * 185.19468 * 6 5 4 9 9 C 1.39745 * 119.99329 * 185.82069 * 8 6 5 10 10 C 1.38903 * 120.07661 * 26.21477 * 9 8 6 11 11 C 1.38123 * 119.92159 * 179.97438 * 10 9 8 12 12 C 1.38267 * 120.07915 * 0.02562 * 11 10 9 13 13 C 1.38319 * 120.14712 * 359.97285 * 12 11 10 14 Xx 1.81002 * 119.95694 * 180.02562 * 13 12 11 15 14 F 9.03885 * 106.26669 * 229.02117 * 5 1 2 16 15 F 1.61002 * 90.00256 * 315.00303 * 14 13 12 17 16 F 1.60998 * 89.99920 * 135.00581 * 14 13 12 18 17 F 1.60996 * 89.99986 * 45.00600 * 14 13 12 19 18 F 1.61003 * 89.99833 * 225.00384 * 14 13 12 20 19 C 1.38073 * 120.07897 * 359.72832 * 13 12 11 21 20 C 1.51435 * 120.24891 * 179.97438 * 5 4 2 22 21 C 1.53036 * 108.54450 * 288.63693 * 21 5 4 23 22 C 1.51733 * 110.84633 * 85.69013 * 22 21 5 24 23 C 1.51733 * 113.98606 * 292.78709 * 23 22 21 25 24 C 1.51434 * 119.87374 * 264.78807 * 4 2 1 26 25 H 0.96992 * 120.00543 * 5.81896 * 8 6 5 27 26 H 1.08001 * 120.04149 * 359.97438 * 10 9 8 28 27 H 1.08006 * 119.95634 * 180.02562 * 11 10 9 29 28 H 1.07994 * 119.92744 * 179.97438 * 12 11 10 30 29 H 1.07996 * 120.03888 * 180.02562 * 20 13 12 31 30 H 1.09006 * 109.62181 * 48.35398 * 21 5 4 32 31 H 1.09001 * 109.62914 * 168.91570 * 21 5 4 33 32 H 1.08992 * 109.20363 * 206.04748 * 22 21 5 34 33 H 1.09006 * 109.19832 * 325.34521 * 22 21 5 35 34 H 1.09009 * 108.58080 * 53.94881 * 23 22 21 36 35 H 1.09002 * 108.58091 * 171.61537 * 23 22 21 37 36 H 1.08997 * 109.20695 * 187.57192 * 24 23 22 38 37 H 1.08998 * 109.19833 * 306.86571 * 24 23 22 39 38 H 1.08998 * 109.58844 * 11.31221 * 25 4 2 40 39 H 1.09003 * 109.36042 * 131.69560 * 25 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 1.2229 0.0000 0.0000 3 8 1.8343 1.0591 0.0000 4 6 1.9599 -1.2764 0.0060 5 6 2.2051 -1.9047 -1.1392 6 6 1.7373 -1.3211 -2.4141 7 8 1.2135 -0.2245 -2.4243 8 7 1.8916 -2.0051 -3.5650 9 6 1.5618 -1.4057 -4.7835 10 6 1.6040 -0.0234 -4.9132 11 6 1.2779 0.5658 -6.1192 12 6 0.9093 -0.2188 -7.1965 13 6 0.8663 -1.5955 -7.0707 14 9 -0.0469 -3.5255 -9.7417 15 9 -0.8394 -1.6165 -8.7909 16 9 1.6067 -3.6188 -8.1781 17 9 1.3387 -1.7441 -9.4420 18 9 -0.5713 -3.4912 -7.5269 19 6 1.1970 -2.1914 -5.8699 20 6 2.9620 -3.2163 -1.1429 21 6 4.4274 -2.9336 -0.8040 22 6 4.6370 -2.8985 0.6984 23 6 3.9572 -1.7308 1.3889 24 6 2.4403 -1.8638 1.3165 25 1 2.2315 -2.9134 -3.5477 26 1 1.8914 0.5901 -4.0721 27 1 1.3109 1.6405 -6.2208 28 1 0.6544 0.2445 -8.1382 29 1 1.1636 -3.2665 -5.7726 30 1 2.5363 -3.8867 -0.3963 31 1 2.8963 -3.6742 -2.1299 32 1 5.0524 -3.7156 -1.2351 33 1 4.7143 -1.9715 -1.2286 34 1 4.2529 -3.8254 1.1245 35 1 5.7072 -2.8453 0.8986 36 1 4.2658 -1.7032 2.4339 37 1 4.2574 -0.8027 0.9026 38 1 1.9854 -1.3245 2.1473 39 1 2.1625 -2.9168 1.3640 RHF calculation, no. of doubly occupied orbitals= 67 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