Wall clock time and date at job start Tue Jan 14 2020 13:25:55 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 1.53007 * 1 3 3 C 1.53000 * 109.47042 * 2 1 4 4 C 1.52997 * 109.46867 * 119.99856 * 2 1 3 5 5 C 1.53000 * 109.47172 * 60.00224 * 4 2 1 6 6 N 1.46501 * 109.47264 * 184.99834 * 5 4 2 7 7 C 1.34776 * 119.99802 * 179.97438 * 6 5 4 8 8 O 1.21582 * 120.00336 * 359.97438 * 7 6 5 9 9 N 1.34785 * 119.99607 * 179.97438 * 7 6 5 10 10 C 1.39944 * 119.99967 * 175.36758 * 9 7 6 11 11 C 1.38848 * 120.06775 * 35.33870 * 10 9 7 12 12 C 1.38138 * 119.92431 * 179.97438 * 11 10 9 13 13 C 1.38258 * 120.07470 * 0.02562 * 12 11 10 14 14 C 1.38306 * 120.13762 * 0.02562 * 13 12 11 15 Xx 1.80997 * 119.96425 * 179.97438 * 14 13 12 16 15 F 8.83833 * 139.92535 * 170.00183 * 6 1 2 17 16 F 1.60998 * 89.99984 * 315.00158 * 15 14 13 18 17 F 1.60998 * 90.00016 * 135.00158 * 15 14 13 19 18 F 1.60995 * 89.99975 * 45.00229 * 15 14 13 20 19 F 1.61003 * 90.00114 * 225.00037 * 15 14 13 21 20 C 1.38095 * 120.06668 * 359.70397 * 14 13 12 22 21 C 1.50707 * 109.46775 * 179.97438 * 4 2 1 23 22 O 1.21917 * 119.99566 * 120.00532 * 22 4 2 24 23 O 1.21918 * 120.00109 * 300.00371 * 22 4 2 25 24 H 1.08999 * 109.46884 * 59.99444 * 1 2 3 26 25 H 1.08996 * 109.46991 * 180.02562 * 1 2 3 27 26 H 1.09008 * 109.46844 * 300.00285 * 1 2 3 28 27 H 1.09000 * 109.46990 * 239.99988 * 2 1 3 29 28 H 1.08999 * 109.46836 * 180.02562 * 3 2 1 30 29 H 1.08999 * 109.47284 * 299.99749 * 3 2 1 31 30 H 1.09000 * 109.47238 * 60.00140 * 3 2 1 32 31 H 1.09000 * 109.47423 * 299.99867 * 4 2 1 33 32 H 1.09002 * 109.47065 * 304.99441 * 5 4 2 34 33 H 1.09005 * 109.47422 * 64.99694 * 5 4 2 35 34 H 0.97001 * 119.99790 * 359.97438 * 6 5 4 36 35 H 0.97002 * 119.99873 * 355.35969 * 9 7 6 37 36 H 1.07990 * 120.03606 * 359.95761 * 11 10 9 38 37 H 1.07998 * 119.95905 * 180.02562 * 12 11 10 39 38 H 1.07997 * 119.93133 * 179.97438 * 13 12 11 40 39 H 1.08002 * 120.03295 * 180.02562 * 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 1.5301 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0400 -0.7212 1.2493 5 6 1.5300 -2.1637 1.2493 6 7 1.9175 -2.8187 2.5011 7 6 1.5735 -4.1026 2.7244 8 8 0.9412 -4.7170 1.8873 9 7 1.9305 -4.7053 3.8759 10 6 1.4915 -6.0054 4.1505 11 6 1.3625 -6.9281 3.1210 12 6 0.9294 -8.2108 3.3955 13 6 0.6240 -8.5761 4.6936 14 6 0.7505 -7.6589 5.7211 15 9 -0.0095 -8.5726 8.9272 16 9 -0.9948 -8.8592 6.8964 17 9 1.6923 -7.4248 7.9406 18 9 1.1607 -9.5178 7.2191 19 9 -0.4632 -6.7660 7.6179 20 6 1.1883 -6.3767 5.4540 21 6 3.5471 -0.7218 1.2489 22 8 4.1570 -0.1940 2.1632 23 8 4.1563 -1.2500 0.3345 24 1 -0.3633 0.5139 -0.8899 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5139 0.8900 27 1 1.8934 -0.5138 -0.8900 28 1 3.1300 1.4425 -0.0005 29 1 1.6768 1.9563 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 1.6767 -0.2074 2.1392 32 1 0.4437 -2.1650 1.1597 33 1 1.9646 -2.7028 0.4074 34 1 2.4217 -2.3284 3.1691 35 1 2.4918 -4.2379 4.5142 36 1 1.6002 -6.6432 2.1069 37 1 0.8293 -8.9291 2.5953 38 1 0.2852 -9.5794 4.9055 39 1 1.2872 -5.6611 6.2568 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