Wall clock time and date at job start Wed Jan 15 2020 09:28:15 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= 0 * 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 1.52992 * 1 3 3 C 1.52999 * 109.47204 * 2 1 4 4 C 1.52995 * 109.47273 * 120.00026 * 2 1 3 5 5 C 1.50702 * 109.47137 * 301.70446 * 4 2 1 6 6 O 1.21925 * 119.99448 * 90.00199 * 5 4 2 7 7 O 1.21920 * 120.00318 * 269.99808 * 5 4 2 8 8 N 1.46900 * 109.47259 * 61.70513 * 4 2 1 9 9 H 1.00894 * 109.47209 * 300.83802 * 8 4 2 10 10 C 1.46900 * 109.47428 * 180.83530 * 8 4 2 11 11 C 1.46897 * 109.47070 * 60.83694 * 8 4 2 12 12 C 1.50700 * 109.47459 * 185.56640 * 11 8 4 13 13 C 1.38207 * 120.00338 * 270.27547 * 12 11 8 14 14 C 1.38258 * 120.00267 * 179.97438 * 13 12 11 15 15 C 1.38221 * 119.99936 * 359.97438 * 14 13 12 16 16 C 1.38259 * 119.99652 * 359.97438 * 15 14 13 17 Xx 1.81004 * 119.99575 * 179.97438 * 16 15 14 18 17 F 8.13262 * 55.70471 * 202.53022 * 2 1 3 19 18 F 1.60999 * 90.00017 * 315.00118 * 17 16 15 20 19 F 1.61005 * 89.99562 * 135.00311 * 17 16 15 21 20 F 1.60998 * 89.99961 * 45.00330 * 17 16 15 22 21 F 1.61003 * 89.99617 * 225.00133 * 17 16 15 23 22 C 1.38210 * 119.99972 * 359.81776 * 16 15 14 24 23 H 1.08997 * 109.47480 * 60.00040 * 1 2 3 25 24 H 1.09006 * 109.47531 * 180.02562 * 1 2 3 26 25 H 1.09001 * 109.47153 * 299.99844 * 1 2 3 27 26 H 1.09001 * 109.47153 * 240.00156 * 2 1 3 28 27 H 1.08997 * 109.47263 * 59.99655 * 3 2 1 29 28 H 1.09006 * 109.47590 * 180.02562 * 3 2 1 30 29 H 1.09005 * 109.47205 * 299.99767 * 3 2 1 31 30 H 1.09007 * 109.47558 * 181.70780 * 4 2 1 32 31 H 1.09004 * 109.47330 * 300.00347 * 10 8 4 33 32 H 1.09002 * 109.46979 * 60.00423 * 10 8 4 34 33 H 1.08994 * 109.47155 * 180.02562 * 10 8 4 35 34 H 1.09001 * 109.47544 * 305.57250 * 11 8 4 36 35 H 1.09003 * 109.47039 * 65.56956 * 11 8 4 37 36 H 1.07999 * 119.99862 * 359.97438 * 13 12 11 38 37 H 1.08000 * 120.00268 * 179.97438 * 14 13 12 39 38 H 1.07994 * 120.00106 * 179.97438 * 15 14 13 40 39 H 1.08000 * 119.99829 * 180.02562 * 23 16 15 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 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0399 -0.7212 1.2492 5 6 1.5034 -0.0356 2.4793 6 8 0.4394 -0.3887 2.9588 7 8 2.1333 0.8719 2.9951 8 7 1.5842 -2.1176 1.2288 9 1 0.5760 -2.1420 1.2006 10 6 2.0571 -2.8048 2.4380 11 6 2.1237 -2.7914 0.0401 12 6 1.5478 -4.1808 -0.0545 13 6 2.1912 -5.2389 0.5592 14 6 1.6626 -6.5135 0.4728 15 6 0.4904 -6.7295 -0.2269 16 6 -0.1538 -5.6709 -0.8400 17 9 -3.0525 -6.2059 -2.5744 18 9 -1.0323 -7.2472 -2.4561 19 9 -2.3447 -4.6605 -1.0576 20 9 -2.2343 -6.8791 -0.5577 21 9 -1.1427 -5.0286 -2.9560 22 6 0.3724 -4.3960 -0.7499 23 1 -0.3634 0.5138 -0.8899 24 1 -0.3634 -1.0277 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.8933 -0.5138 -0.8900 27 1 1.6766 1.9563 0.8899 28 1 3.1300 1.4426 -0.0005 29 1 1.6766 1.9563 -0.8900 30 1 3.1296 -0.6948 1.2647 31 1 3.1464 -2.7785 2.4684 32 1 1.6568 -2.3049 3.3200 33 1 1.7194 -3.8410 2.4226 34 1 1.8552 -2.2252 -0.8518 35 1 3.2092 -2.8526 0.1185 36 1 3.1070 -5.0700 1.1063 37 1 2.1656 -7.3404 0.9520 38 1 0.0777 -7.7252 -0.2948 39 1 -0.1310 -3.5690 -1.2285 RHF calculation, no. of doubly occupied orbitals= 61 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