Wall clock time and date at job start Mon Jan 13 2020 18:56:09 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53779 * 113.61742 * 52.49689 * 4 2 1 6 6 C 1.53783 * 87.08346 * 139.98543 * 5 4 2 7 7 C 1.50698 * 113.61528 * 220.02205 * 6 5 4 8 8 O 1.21283 * 120.00128 * 0.02562 * 7 6 5 9 9 N 1.34781 * 119.99652 * 179.97438 * 7 6 5 10 10 C 1.46503 * 119.99502 * 180.02562 * 9 7 6 11 11 C 1.50700 * 109.46763 * 180.02562 * 10 9 7 12 12 C 1.38212 * 120.00008 * 270.27055 * 11 10 9 13 13 C 1.38259 * 119.99823 * 180.02562 * 12 11 10 14 14 C 1.38219 * 120.00208 * 359.97438 * 13 12 11 15 15 C 1.38252 * 119.99562 * 359.97438 * 14 13 12 16 Xx 1.81008 * 119.99707 * 179.97438 * 15 14 13 17 16 F 9.19546 * 168.14002 * 171.90606 * 6 2 1 18 17 F 1.60996 * 89.99879 * 315.00097 * 16 15 14 19 18 F 1.61001 * 89.99781 * 134.99784 * 16 15 14 20 19 F 1.61002 * 89.99719 * 45.00387 * 16 15 14 21 20 F 1.60993 * 89.99942 * 225.00186 * 16 15 14 22 21 C 1.38209 * 120.00544 * 359.81666 * 15 14 13 23 22 C 1.53783 * 113.62054 * 150.00065 * 4 2 1 24 23 H 1.09008 * 112.84690 * 281.19342 * 4 2 1 25 24 H 1.08999 * 113.61749 * 254.53878 * 5 4 2 26 25 H 1.09005 * 113.60936 * 25.43582 * 5 4 2 27 26 H 1.08995 * 113.61183 * 89.19999 * 6 5 4 28 27 H 0.96991 * 120.00356 * 0.02562 * 9 7 6 29 28 H 1.08997 * 109.47182 * 300.00327 * 10 9 7 30 29 H 1.09001 * 109.47340 * 60.00382 * 10 9 7 31 30 H 1.08000 * 120.00029 * 359.97438 * 12 11 10 32 31 H 1.07995 * 119.99860 * 179.97438 * 13 12 11 33 32 H 1.07997 * 119.99698 * 179.97438 * 14 13 12 34 33 H 1.08002 * 120.00557 * 179.97438 * 22 15 14 35 34 H 1.09006 * 113.60835 * 334.56441 * 23 4 2 36 35 H 1.09001 * 113.61475 * 105.46505 * 23 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 1.5381 -2.2727 -1.1071 6 6 3.0260 -2.6226 -1.2759 7 6 3.4479 -2.7881 -2.7131 8 8 2.6373 -2.6439 -3.6036 9 7 4.7265 -3.0954 -3.0090 10 6 5.1367 -3.2558 -4.4062 11 6 6.6038 -3.5956 -4.4630 12 6 7.5446 -2.5860 -4.5385 13 6 8.8906 -2.8979 -4.5912 14 6 9.2953 -4.2193 -4.5678 15 6 8.3541 -5.2291 -4.4912 16 9 9.3558 -8.4993 -4.4310 17 9 9.9175 -6.6639 -5.6598 18 9 7.8505 -7.2553 -3.2627 19 9 10.0249 -6.5916 -3.3866 20 9 7.7431 -7.3276 -5.5359 21 6 7.0089 -4.9173 -4.4342 22 6 3.3376 -1.2317 -0.6987 23 1 2.0156 -1.7644 0.9938 24 1 0.9316 -3.1050 -0.7500 25 1 1.1056 -1.7741 -1.9746 26 1 3.3561 -3.4444 -0.6405 27 1 5.3749 -3.2104 -2.2969 28 1 4.5600 -4.0592 -4.8643 29 1 4.9576 -2.3262 -4.9465 30 1 7.2284 -1.5535 -4.5572 31 1 9.6257 -2.1090 -4.6506 32 1 10.3466 -4.4628 -4.6094 33 1 6.2736 -5.7062 -4.3748 34 1 3.3971 -0.4485 -1.4546 35 1 4.1839 -1.2235 -0.0118 RHF calculation, no. of doubly occupied orbitals= 62 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