Wall clock time and date at job start Tue Jan 14 2020 13:20:25 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 1.53004 * 1 3 3 C 1.53003 * 109.46452 * 2 1 4 4 C 1.53000 * 109.47016 * 119.99557 * 2 1 3 5 5 C 1.52998 * 109.47419 * 300.00224 * 4 2 1 6 6 N 1.46505 * 109.46957 * 180.02562 * 5 4 2 7 7 C 1.34773 * 119.99517 * 180.02562 * 6 5 4 8 8 O 1.21581 * 120.00488 * 359.97438 * 7 6 5 9 9 N 1.34783 * 119.99507 * 179.97438 * 7 6 5 10 10 C 1.39937 * 120.00069 * 175.36277 * 9 7 6 11 11 C 1.38847 * 120.06911 * 35.34114 * 10 9 7 12 12 C 1.38138 * 119.93144 * 179.97438 * 11 10 9 13 13 C 1.38257 * 120.06942 * 0.02562 * 12 11 10 14 14 C 1.38302 * 120.13991 * 359.97438 * 13 12 11 15 Xx 1.81000 * 119.96443 * 179.97438 * 14 13 12 16 15 F 8.83827 * 164.42130 * 123.09738 * 6 1 2 17 16 F 1.60992 * 90.00010 * 315.00367 * 15 14 13 18 17 F 1.61003 * 90.00134 * 135.00658 * 15 14 13 19 18 F 1.60997 * 90.00244 * 45.00631 * 15 14 13 20 19 F 1.61005 * 89.99900 * 225.00246 * 15 14 13 21 20 C 1.38094 * 120.07265 * 359.70552 * 14 13 12 22 21 C 1.50699 * 109.47210 * 239.99991 * 2 1 3 23 22 O 1.21926 * 119.99791 * 59.99718 * 22 2 1 24 23 O 1.21920 * 119.99899 * 239.99734 * 22 2 1 25 24 H 1.08998 * 109.47627 * 60.00242 * 1 2 3 26 25 H 1.09003 * 109.47024 * 179.97438 * 1 2 3 27 26 H 1.08998 * 109.47102 * 299.99617 * 1 2 3 28 27 H 1.08998 * 109.47154 * 60.00415 * 3 2 1 29 28 H 1.09007 * 109.46611 * 180.02562 * 3 2 1 30 29 H 1.08994 * 109.47259 * 299.99687 * 3 2 1 31 30 H 1.09000 * 109.47106 * 60.00801 * 4 2 1 32 31 H 1.09007 * 109.46907 * 180.02562 * 4 2 1 33 32 H 1.08995 * 109.46902 * 299.99904 * 5 4 2 34 33 H 1.08997 * 109.46710 * 60.00335 * 5 4 2 35 34 H 0.96998 * 120.00024 * 359.97438 * 6 5 4 36 35 H 0.97005 * 119.99715 * 355.35846 * 9 7 6 37 36 H 1.08000 * 120.03505 * 359.95663 * 11 10 9 38 37 H 1.07997 * 119.96586 * 180.02562 * 12 11 10 39 38 H 1.08001 * 119.93182 * 179.97438 * 13 12 11 40 39 H 1.07996 * 120.04151 * 179.97438 * 21 14 13 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 1.5300 0.0000 0.0000 3 6 2.0399 1.4426 0.0000 4 6 2.0400 -0.7212 1.2493 5 6 1.5300 0.0001 2.4985 6 7 2.0189 -0.6902 3.6947 7 6 1.6929 -0.2299 4.9187 8 8 0.9936 0.7584 5.0303 9 7 2.1422 -0.8652 6.0192 10 6 1.8857 -0.3335 7.2880 11 6 0.6850 0.3168 7.5400 12 6 0.4345 0.8402 8.7936 13 6 1.3781 0.7176 9.7966 14 6 2.5750 0.0705 9.5488 15 9 4.9056 -0.2253 12.0353 16 9 3.5843 1.4585 11.2584 17 9 4.0302 -1.6320 10.4722 18 9 2.6492 -0.5165 11.8979 19 9 4.9653 0.3430 9.8326 20 6 2.8288 -0.4607 8.2996 21 6 2.0324 -0.7104 -1.2304 22 8 1.7378 -0.2938 -2.3378 23 8 2.7334 -1.7016 -1.1185 24 1 -0.3634 0.5138 -0.8900 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.6766 1.9564 0.8900 28 1 3.1299 1.4426 -0.0005 29 1 1.6766 1.9564 -0.8900 30 1 1.6768 -1.7489 1.2493 31 1 3.1301 -0.7208 1.2495 32 1 1.8933 1.0277 2.4985 33 1 0.4400 0.0000 2.4985 34 1 2.5765 -1.4788 3.6057 35 1 2.6434 -1.6911 5.9318 36 1 -0.0521 0.4135 6.7566 37 1 -0.4993 1.3457 8.9903 38 1 1.1801 1.1280 10.7758 39 1 3.7637 -0.9655 8.1066 RHF calculation, no. of doubly occupied orbitals= 66 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