Wall clock time and date at job start Mon Jan 13 2020 19:09:59 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 C 2 2 C 1.50697 * 1 3 3 C 1.37933 * 125.80434 * 2 1 4 4 C 1.47508 * 126.76248 * 0.02562 * 3 2 1 5 5 O 1.21596 * 119.99705 * 323.50760 * 4 3 2 6 6 N 1.34774 * 120.00220 * 143.49954 * 4 3 2 7 7 C 1.46497 * 119.99760 * 4.55879 * 6 4 3 8 8 C 1.46503 * 119.99973 * 184.55691 * 6 4 3 9 9 C 1.50696 * 109.46776 * 90.00252 * 8 6 4 10 10 C 1.38214 * 119.99918 * 270.26747 * 9 8 6 11 11 C 1.38263 * 119.99917 * 180.02562 * 10 9 8 12 12 C 1.38211 * 119.99819 * 359.97438 * 11 10 9 13 13 C 1.38254 * 120.00515 * 359.97438 * 12 11 10 14 Xx 1.80997 * 120.00297 * 179.97438 * 13 12 11 15 14 F 9.73274 * 94.01805 * 48.98809 * 2 1 3 16 15 F 1.61003 * 89.99880 * 314.99955 * 14 13 12 17 16 F 1.61003 * 90.00120 * 134.99955 * 14 13 12 18 17 F 1.60997 * 89.99961 * 44.99809 * 14 13 12 19 18 F 1.60997 * 90.00039 * 224.99809 * 14 13 12 20 19 C 1.38213 * 119.99832 * 359.80961 * 13 12 11 21 20 C 1.41559 * 106.48569 * 180.02562 * 3 2 1 22 21 C 1.36346 * 106.61080 * 359.97438 * 21 3 2 23 22 C 1.46266 * 125.68175 * 180.02562 * 22 21 3 24 23 O 1.22470 * 119.99677 * 0.02562 * 23 22 21 25 24 O 1.22475 * 120.00028 * 180.02562 * 23 22 21 26 25 O 1.33429 * 125.81261 * 179.69078 * 2 1 3 27 26 H 1.09004 * 109.47073 * 180.28424 * 1 2 3 28 27 H 1.09005 * 109.46972 * 300.28646 * 1 2 3 29 28 H 1.08997 * 109.47264 * 60.28624 * 1 2 3 30 29 H 1.08994 * 109.46986 * 84.81808 * 7 6 4 31 30 H 1.09004 * 109.46998 * 204.81317 * 7 6 4 32 31 H 1.08997 * 109.47388 * 324.81184 * 7 6 4 33 32 H 1.08992 * 109.47061 * 209.99977 * 8 6 4 34 33 H 1.08998 * 109.47173 * 330.00159 * 8 6 4 35 34 H 1.08001 * 120.00206 * 359.97438 * 10 9 8 36 35 H 1.08001 * 119.99681 * 179.97438 * 11 10 9 37 36 H 1.08008 * 119.99745 * 179.97438 * 12 11 10 38 37 H 1.07996 * 120.00513 * 179.97438 * 20 13 12 39 38 H 1.08000 * 126.69602 * 179.97438 * 21 3 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5070 0.0000 0.0000 3 6 2.3139 1.1187 0.0000 4 6 1.8720 2.5260 0.0005 5 8 0.8819 2.8525 -0.6253 6 7 2.5655 3.4499 0.6948 7 6 3.8128 3.0772 1.3666 8 6 2.0719 4.8268 0.7775 9 6 1.1720 4.9664 1.9782 10 6 -0.1839 4.7271 1.8571 11 6 -1.0096 4.8558 2.9586 12 6 -0.4791 5.2232 4.1808 13 6 0.8773 5.4615 4.3022 14 9 2.1890 6.3711 7.3260 15 9 0.3647 6.9878 6.1121 16 9 2.7791 4.8988 5.6932 17 9 0.7040 4.7955 6.6248 18 9 2.4397 7.0911 5.1805 19 6 1.7035 5.3286 3.2021 20 6 3.6498 0.6504 -0.0006 21 6 3.5854 -0.7116 -0.0004 22 6 4.7318 -1.6199 -0.0003 23 8 5.8704 -1.1688 0.0001 24 8 4.5531 -2.8315 -0.0005 25 8 2.2877 -1.0820 0.0058 26 1 -0.3633 -1.0277 0.0051 27 1 -0.3633 0.5183 0.8874 28 1 -0.3634 0.5094 -0.8925 29 1 4.6389 3.1371 0.6582 30 1 3.9960 3.7592 2.1970 31 1 3.7315 2.0581 1.7447 32 1 2.9156 5.5099 0.8744 33 1 1.5119 5.0669 -0.1263 34 1 -0.5985 4.4404 0.9019 35 1 -2.0692 4.6692 2.8638 36 1 -1.1242 5.3241 5.0411 37 1 2.7630 5.5151 3.2968 38 1 4.5453 1.2541 -0.0012 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 ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET