Wall clock time and date at job start Wed Jan 15 2020 11:07:35 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= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 N 1.46906 * 1 3 3 H 1.00898 * 109.46959 * 2 1 4 4 C 1.46899 * 109.46905 * 240.00187 * 2 1 3 5 5 C 1.50706 * 109.47290 * 65.00289 * 4 2 1 6 6 C 1.38214 * 119.99707 * 270.27220 * 5 4 2 7 7 C 1.38260 * 119.99949 * 179.97438 * 6 5 4 8 8 C 1.38212 * 119.99566 * 359.97438 * 7 6 5 9 9 C 1.38249 * 120.00421 * 359.97438 * 8 7 6 10 Xx 1.81004 * 119.99987 * 179.97438 * 9 8 7 11 10 F 7.25790 * 111.43263 * 308.19958 * 2 1 3 12 11 F 1.60990 * 90.00132 * 315.00313 * 10 9 8 13 12 F 1.61003 * 89.99982 * 135.00132 * 10 9 8 14 13 F 1.60998 * 89.99879 * 45.00529 * 10 9 8 15 14 F 1.60999 * 89.99990 * 225.00201 * 10 9 8 16 15 C 1.38214 * 120.00142 * 359.81635 * 9 8 7 17 16 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 18 17 C 1.50706 * 109.46930 * 180.02562 * 17 2 1 19 18 O 1.21921 * 119.99933 * 9.99618 * 18 17 2 20 19 O 1.21923 * 119.99592 * 190.00076 * 18 17 2 21 20 C 1.50701 * 109.47102 * 299.99662 * 17 2 1 22 21 C 1.38219 * 119.98660 * 320.27929 * 21 17 2 23 22 C 1.38271 * 120.04918 * 179.97438 * 22 21 17 24 23 C 1.38171 * 120.02539 * 0.02562 * 23 22 21 25 24 C 1.38477 * 119.97587 * 359.97302 * 24 23 22 26 25 F 1.35101 * 120.02564 * 179.97438 * 25 24 23 27 26 C 1.38215 * 119.98474 * 140.00278 * 21 17 2 28 27 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 29 28 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 30 29 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 31 30 H 1.09000 * 109.47275 * 184.99740 * 4 2 1 32 31 H 1.08994 * 109.47490 * 305.00235 * 4 2 1 33 32 H 1.07999 * 120.00137 * 359.97438 * 6 5 4 34 33 H 1.08002 * 119.99737 * 179.97438 * 7 6 5 35 34 H 1.08004 * 119.99480 * 179.97438 * 8 7 6 36 35 H 1.07993 * 119.99978 * 180.02562 * 16 9 8 37 36 H 1.09001 * 109.47062 * 59.99929 * 17 2 1 38 37 H 1.07999 * 119.97614 * 359.97438 * 22 21 17 39 38 H 1.08000 * 119.98273 * 179.97438 * 23 22 21 40 39 H 1.08008 * 120.00962 * 179.97438 * 24 23 22 41 40 H 1.08003 * 120.01695 * 0.23105 * 27 21 17 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 7 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6925 -1.1995 5 6 1.5600 0.0859 -2.4268 6 6 0.3519 -0.1721 -3.0466 7 6 -0.0141 0.5423 -4.1723 8 6 0.8280 1.5149 -4.6775 9 6 2.0360 1.7737 -4.0569 10 9 4.1211 4.1779 -5.3093 11 9 2.8960 2.4836 -6.2074 12 9 3.3820 3.6105 -3.2306 13 9 1.8858 4.0430 -4.8914 14 9 4.3921 2.0510 -4.5466 15 6 2.3999 1.0625 -2.9291 16 6 1.9587 -0.6926 1.1994 17 6 3.4657 -0.6920 1.1997 18 8 4.0752 -0.0130 0.3911 19 8 4.0754 -1.3707 2.0085 20 6 1.4564 0.0178 2.4299 21 6 1.4168 1.3991 2.4624 22 6 0.9557 2.0522 3.5905 23 6 0.5344 1.3246 4.6870 24 6 0.5736 -0.0593 4.6556 25 9 0.1625 -0.7717 5.7273 26 6 1.0302 -0.7122 3.5234 27 1 -0.3634 -1.0276 -0.0005 28 1 -0.3633 0.5138 0.8900 29 1 -0.3633 0.5139 -0.8900 30 1 3.0450 -0.7707 -1.1559 31 1 1.5241 -1.6909 -1.2455 32 1 -0.3063 -0.9318 -2.6515 33 1 -0.9580 0.3403 -4.6567 34 1 0.5422 2.0727 -5.5571 35 1 3.3434 1.2651 -2.4442 36 1 1.5953 -1.7202 1.1993 37 1 1.7462 1.9686 1.6059 38 1 0.9256 3.1315 3.6149 39 1 0.1747 1.8350 5.5682 40 1 1.0605 -1.7915 3.4975 RHF calculation, no. of doubly occupied orbitals= 69 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