Wall clock time and date at job start Mon Jan 13 2020 17:44:43 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 1.21920 * 1 3 3 O 1.21930 * 120.00070 * 2 1 4 4 C 1.50700 * 120.00317 * 179.72705 * 2 1 3 5 5 C 1.53007 * 109.46666 * 349.48212 * 4 2 1 6 6 C 1.52993 * 112.84964 * 304.24007 * 5 4 2 7 7 C 1.50699 * 109.47526 * 302.48781 * 6 5 4 8 8 O 1.21292 * 119.99736 * 354.17335 * 7 6 5 9 9 N 1.34767 * 120.00479 * 174.17308 * 7 6 5 10 10 C 1.39925 * 120.00343 * 185.95877 * 9 7 6 11 11 C 1.38852 * 120.06872 * 34.29360 * 10 9 7 12 12 C 1.38135 * 119.92813 * 180.02562 * 11 10 9 13 13 C 1.38254 * 120.07225 * 0.02562 * 12 11 10 14 14 C 1.38313 * 120.14066 * 359.97438 * 13 12 11 15 Xx 1.80994 * 119.96278 * 180.02562 * 14 13 12 16 15 F 9.03379 * 127.58505 * 83.98917 * 6 1 2 17 16 F 1.61007 * 90.00197 * 315.00007 * 15 14 13 18 17 F 1.60998 * 90.00092 * 135.00246 * 15 14 13 19 18 F 1.61004 * 90.00277 * 44.99986 * 15 14 13 20 19 F 1.60997 * 90.00092 * 225.00223 * 15 14 13 21 20 C 1.38082 * 120.06768 * 359.68137 * 14 13 12 22 21 C 1.53776 * 113.61355 * 75.54974 * 5 4 2 23 22 C 1.53783 * 87.08522 * 89.11485 * 22 5 4 24 23 C 1.53779 * 87.07856 * 25.42956 * 23 22 5 25 24 H 1.09001 * 109.47215 * 109.47501 * 4 2 1 26 25 H 1.08991 * 109.47330 * 229.48234 * 4 2 1 27 26 H 1.09007 * 109.47165 * 62.48856 * 6 5 4 28 27 H 1.08996 * 109.47007 * 182.48453 * 6 5 4 29 28 H 0.97000 * 119.99814 * 5.96309 * 9 7 6 30 29 H 1.08000 * 120.03358 * 359.97356 * 11 10 9 31 30 H 1.08002 * 119.96081 * 179.97438 * 12 11 10 32 31 H 1.08001 * 119.92861 * 179.97438 * 13 12 11 33 32 H 1.08004 * 120.03293 * 179.97438 * 21 14 13 34 33 H 1.08999 * 113.61585 * 203.66069 * 22 5 4 35 34 H 1.09002 * 113.61597 * 334.56372 * 22 5 4 36 35 H 1.08997 * 113.61567 * 139.97799 * 23 22 5 37 36 H 1.09004 * 113.61312 * 270.88664 * 23 22 5 38 37 H 1.09000 * 113.61936 * 220.02032 * 24 23 22 39 38 H 1.09000 * 113.61514 * 89.11511 * 24 23 22 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 1.0559 0.0000 4 6 1.9728 -1.3050 0.0062 5 6 0.9994 -2.4546 0.2750 6 6 0.2067 -2.2712 1.5706 7 6 1.1613 -2.1323 2.7284 8 8 2.3523 -2.2811 2.5535 9 7 0.6918 -1.8430 3.9580 10 6 1.5838 -1.5911 5.0063 11 6 2.7895 -0.9501 4.7548 12 6 3.6683 -0.7034 5.7917 13 6 3.3485 -1.0945 7.0787 14 6 2.1483 -1.7333 7.3324 15 9 1.3655 -2.6949 10.5198 16 9 3.2222 -2.8280 9.2077 17 9 0.2463 -1.6573 8.8307 18 9 2.2267 -0.8129 9.5718 19 9 1.2418 -3.6724 8.4666 20 6 1.2625 -1.9764 6.3014 21 6 0.1264 -2.8188 -0.9373 22 6 1.2438 -3.7910 -1.3509 23 6 1.6370 -3.8470 0.1348 24 1 2.4512 -1.4530 -0.9620 25 1 2.7326 -1.2821 0.7873 26 1 -0.4077 -1.3738 1.4967 27 1 -0.4343 -3.1381 1.7302 28 1 -0.2646 -1.8093 4.1165 29 1 3.0404 -0.6454 3.7495 30 1 4.6064 -0.2052 5.5967 31 1 4.0374 -0.9009 7.8875 32 1 0.3256 -2.4756 6.5002 33 1 -0.8069 -3.3145 -0.6702 34 1 -0.0160 -1.9945 -1.6362 35 1 0.8751 -4.7396 -1.7410 36 1 2.0041 -3.3373 -1.9868 37 1 2.7141 -3.8529 0.3016 38 1 1.1167 -4.6238 0.6951 RHF calculation, no. of doubly occupied orbitals= 65 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