Wall clock time and date at job start Tue Jan 14 2020 13:52:40 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 1.21921 * 1 3 3 O 1.21916 * 120.00401 * 2 1 4 4 C 1.50704 * 119.99369 * 179.72130 * 2 1 3 5 5 O 1.42900 * 109.49670 * 180.02562 * 4 2 1 6 6 C 1.53039 * 109.49820 * 300.16142 * 4 2 1 7 7 C 1.53041 * 109.54036 * 181.31646 * 6 4 2 8 8 C 1.53191 * 109.31361 * 298.64168 * 7 6 4 9 9 N 1.46925 * 108.77764 * 54.63017 * 8 7 6 10 10 C 1.34776 * 120.63207 * 126.41775 * 9 8 7 11 11 O 1.21587 * 120.00265 * 175.42843 * 10 9 8 12 12 N 1.34779 * 119.99875 * 355.42248 * 10 9 8 13 13 C 1.39937 * 119.99858 * 187.10828 * 12 10 9 14 14 C 1.38847 * 120.07239 * 33.56393 * 13 12 10 15 15 C 1.38134 * 119.93080 * 179.97438 * 14 13 12 16 16 C 1.38261 * 120.06981 * 0.02562 * 15 14 13 17 17 C 1.38300 * 120.14176 * 359.97438 * 16 15 14 18 Xx 1.80997 * 119.96865 * 179.97438 * 17 16 15 19 18 F 8.99695 * 144.52477 * 280.31583 * 8 1 2 20 19 F 1.61007 * 89.99889 * 315.00144 * 18 17 16 21 20 F 1.60999 * 90.00243 * 134.99740 * 18 17 16 22 21 F 1.61005 * 89.99966 * 44.99896 * 18 17 16 23 22 F 1.60997 * 90.00183 * 224.99822 * 18 17 16 24 23 C 1.38098 * 120.06832 * 359.70048 * 17 16 15 25 24 C 1.46929 * 118.73934 * 306.39129 * 9 8 7 26 25 H 0.96707 * 114.00007 * 300.00320 * 5 4 2 27 26 H 1.08998 * 109.46520 * 301.34005 * 6 4 2 28 27 H 1.08997 * 109.46170 * 61.29801 * 6 4 2 29 28 H 1.09001 * 109.49428 * 58.58500 * 7 6 4 30 29 H 1.08996 * 109.50476 * 178.68342 * 7 6 4 31 30 H 1.09002 * 109.58593 * 174.41950 * 8 7 6 32 31 H 1.09002 * 109.58500 * 294.84411 * 8 7 6 33 32 H 0.96999 * 119.99977 * 7.10447 * 12 10 9 34 33 H 1.08002 * 120.03437 * 359.95585 * 14 13 12 35 34 H 1.07999 * 119.96753 * 179.97438 * 15 14 13 36 35 H 1.08003 * 119.93004 * 179.97438 * 16 15 14 37 36 H 1.08000 * 120.03801 * 180.02562 * 24 17 16 38 37 H 1.08994 * 109.58647 * 293.82406 * 25 9 8 39 38 H 1.08993 * 109.58781 * 173.39448 * 25 9 8 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 0.0063 5 8 3.3777 -1.0449 0.0057 6 6 1.6002 -2.1039 1.2576 7 6 2.3893 -3.4149 1.2817 8 6 2.0245 -4.2486 0.0494 9 7 2.2432 -3.4346 -1.1540 10 6 3.0161 -3.8900 -2.1599 11 8 3.1226 -3.2446 -3.1849 12 7 3.6710 -5.0607 -2.0297 13 6 4.5878 -5.4621 -3.0077 14 6 5.3475 -4.5142 -3.6801 15 6 6.2520 -4.9137 -4.6446 16 6 6.4009 -6.2559 -4.9412 17 6 5.6457 -7.2026 -4.2733 18 9 6.0201 -10.5201 -5.0150 19 9 5.8227 -8.6095 -6.2373 20 9 5.8651 -9.3073 -3.0941 21 9 7.4441 -8.7817 -4.6480 22 9 4.2437 -9.1352 -4.6833 23 6 4.7445 -6.8102 -3.3032 24 6 1.6029 -2.1150 -1.2404 25 1 3.6842 -0.5424 -0.7616 26 1 1.8396 -1.5196 2.1460 27 1 0.5325 -2.3229 1.2441 28 1 3.4573 -3.1969 1.2701 29 1 2.1411 -3.9725 2.1847 30 1 2.6550 -5.1368 0.0094 31 1 0.9767 -4.5440 0.1052 32 1 3.5068 -5.6250 -1.2580 33 1 5.2311 -3.4655 -3.4494 34 1 6.8430 -4.1769 -5.1683 35 1 7.1085 -6.5658 -5.6960 36 1 4.1553 -7.5499 -2.7816 37 1 0.5209 -2.2364 -1.2896 38 1 1.9554 -1.5955 -2.1313 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