Wall clock time and date at job start Tue Jan 14 2020 12:03:41 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 1.21931 * 1 3 3 O 1.21923 * 119.99840 * 2 1 4 4 C 1.50700 * 119.99472 * 179.72048 * 2 1 3 5 5 C 1.52995 * 109.47313 * 353.93473 * 4 2 1 6 6 N 1.46504 * 112.85146 * 307.88846 * 5 4 2 7 7 C 1.34773 * 119.99716 * 301.28530 * 6 5 4 8 8 O 1.21588 * 120.00341 * 354.75460 * 7 6 5 9 9 N 1.34781 * 119.99620 * 174.76352 * 7 6 5 10 10 C 1.39947 * 119.99593 * 184.36657 * 9 7 6 11 11 C 1.38862 * 120.07104 * 33.78644 * 10 9 7 12 12 C 1.38115 * 119.92960 * 179.97438 * 11 10 9 13 13 C 1.38281 * 120.06947 * 0.02562 * 12 11 10 14 Xx 1.81001 * 119.93026 * 179.97438 * 13 12 11 15 14 F 9.67640 * 109.55694 * 74.17250 * 6 1 2 16 15 F 1.61000 * 89.99891 * 134.99792 * 14 13 12 17 16 F 1.61001 * 90.00171 * 315.00138 * 14 13 12 18 17 F 1.60996 * 90.00108 * 224.99810 * 14 13 12 19 18 F 1.60996 * 90.00121 * 45.00081 * 14 13 12 20 19 C 1.38284 * 120.14074 * 359.97438 * 13 12 11 21 20 C 1.38115 * 120.06691 * 359.78374 * 20 13 12 22 21 C 1.53782 * 113.61590 * 79.19839 * 5 4 2 23 22 C 1.53780 * 87.08431 * 139.97969 * 22 5 4 24 23 C 1.53776 * 113.61270 * 176.69405 * 5 4 2 25 24 H 1.08996 * 109.46824 * 113.93815 * 4 2 1 26 25 H 1.08999 * 109.46844 * 233.93481 * 4 2 1 27 26 H 0.96996 * 119.99631 * 121.28244 * 6 5 4 28 27 H 0.96995 * 120.00147 * 4.36280 * 9 7 6 29 28 H 1.07995 * 120.03950 * 359.95368 * 11 10 9 30 29 H 1.08000 * 119.96759 * 179.97438 * 12 11 10 31 30 H 1.07999 * 119.96370 * 180.02562 * 20 13 12 32 31 H 1.07995 * 120.02976 * 180.02562 * 21 20 13 33 32 H 1.09003 * 113.61234 * 254.53104 * 22 5 4 34 33 H 1.09001 * 113.61317 * 25.42362 * 22 5 4 35 34 H 1.09003 * 113.61600 * 89.11279 * 23 22 5 36 35 H 1.08996 * 113.61398 * 220.02448 * 23 22 5 37 36 H 1.09007 * 113.61778 * 334.56716 * 24 5 4 38 37 H 1.09002 * 113.61798 * 105.47002 * 24 5 4 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3052 0.0064 5 6 0.9854 -2.4632 0.1644 6 7 0.0870 -2.2927 1.3090 7 6 0.5946 -2.1638 2.5508 8 8 1.7906 -2.2842 2.7342 9 7 -0.2234 -1.9015 3.5893 10 6 0.3122 -1.6772 4.8626 11 6 1.5405 -1.0438 4.9991 12 6 2.0662 -0.8234 6.2571 13 6 1.3710 -1.2332 7.3800 14 9 2.6791 -0.6833 10.4918 15 9 0.6273 -0.4281 9.5403 16 9 3.5002 -1.4578 8.5134 17 9 1.6776 -2.4464 9.4542 18 9 2.4498 0.5604 8.5996 19 6 0.1476 -1.8641 7.2475 20 6 -0.3857 -2.0830 5.9924 21 6 0.2609 -2.8374 -1.1394 22 6 0.4305 -4.3070 -0.7196 23 6 1.6473 -3.8498 0.1022 24 1 2.5154 -1.4159 -0.9324 25 1 2.6783 -1.3133 0.8371 26 1 -0.8732 -2.2725 1.1730 27 1 -1.1833 -1.8683 3.4542 28 1 2.0843 -0.7243 4.1224 29 1 3.0216 -0.3313 6.3639 30 1 -0.3931 -2.1826 8.1265 31 1 -1.3414 -2.5754 5.8897 32 1 -0.7781 -2.5095 -1.1712 33 1 0.8168 -2.5733 -2.0391 34 1 -0.3907 -4.6847 -0.1104 35 1 0.6860 -4.9704 -1.5458 36 1 2.5824 -3.8626 -0.4580 37 1 1.7276 -4.3393 1.0728 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