Wall clock time and date at job start Wed Jan 15 2020 10:28:14 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 1.00897 * 109.47224 * 2 1 4 4 C 1.46902 * 109.46900 * 239.99777 * 2 1 3 5 5 C 1.50691 * 109.47326 * 65.00404 * 4 2 1 6 6 C 1.38214 * 119.99712 * 270.26845 * 5 4 2 7 7 C 1.38256 * 120.00233 * 180.02562 * 6 5 4 8 8 C 1.38216 * 119.99617 * 359.97438 * 7 6 5 9 9 C 1.38248 * 120.00336 * 359.97438 * 8 7 6 10 Xx 1.81007 * 120.00461 * 179.97438 * 9 8 7 11 10 F 7.25787 * 111.43400 * 308.19363 * 2 1 3 12 11 F 1.61002 * 89.99581 * 314.99850 * 10 9 8 13 12 F 1.60994 * 90.00123 * 135.00130 * 10 9 8 14 13 F 1.60999 * 89.99646 * 44.99722 * 10 9 8 15 14 F 1.60999 * 89.99843 * 225.00067 * 10 9 8 16 15 C 1.38213 * 119.99971 * 359.81474 * 9 8 7 17 16 C 1.46899 * 109.46905 * 119.99621 * 2 1 3 18 17 C 1.50696 * 109.46909 * 179.97438 * 17 2 1 19 18 O 1.21920 * 120.00509 * 9.99947 * 18 17 2 20 19 O 1.21926 * 120.00021 * 190.00200 * 18 17 2 21 20 C 1.50699 * 109.47244 * 299.99964 * 17 2 1 22 21 C 1.38240 * 119.97640 * 320.27929 * 21 17 2 23 22 C 1.38189 * 120.03052 * 180.02562 * 22 21 17 24 23 C 1.38465 * 119.97360 * 359.97414 * 23 22 21 25 24 F 1.35099 * 120.02609 * 180.02562 * 24 23 22 26 25 C 1.38456 * 119.94675 * 0.02562 * 24 23 22 27 26 C 1.38205 * 119.97397 * 359.76163 * 26 24 23 28 27 H 1.08992 * 109.47459 * 300.00138 * 1 2 3 29 28 H 1.09004 * 109.47040 * 60.00289 * 1 2 3 30 29 H 1.09000 * 109.47033 * 180.02562 * 1 2 3 31 30 H 1.09000 * 109.46719 * 185.00077 * 4 2 1 32 31 H 1.09002 * 109.47113 * 304.99707 * 4 2 1 33 32 H 1.08002 * 119.99918 * 359.97438 * 6 5 4 34 33 H 1.08001 * 120.00533 * 179.97438 * 7 6 5 35 34 H 1.08002 * 119.99530 * 179.97438 * 8 7 6 36 35 H 1.08001 * 120.00458 * 179.97438 * 16 9 8 37 36 H 1.09000 * 109.47162 * 60.00217 * 17 2 1 38 37 H 1.08006 * 119.98190 * 359.97438 * 22 21 17 39 38 H 1.08002 * 120.01769 * 179.97438 * 23 22 21 40 39 H 1.08002 * 120.01554 * 179.97438 * 26 24 23 41 40 H 1.08001 * 119.98815 * 180.02562 * 27 26 24 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 -0.6926 -1.1994 5 6 1.5601 0.0857 -2.4267 6 6 0.3520 -0.1725 -3.0465 7 6 -0.0136 0.5411 -4.1729 8 6 0.8290 1.5130 -4.6788 9 6 2.0369 1.7720 -4.0583 10 9 4.1213 4.1773 -5.3096 11 9 2.8977 2.4795 -6.2092 12 9 3.3835 3.6089 -3.2332 13 9 1.8878 4.0405 -4.8948 14 9 4.3933 2.0479 -4.5476 15 6 2.4004 1.0616 -2.9297 16 6 1.9587 -0.6924 1.1995 17 6 3.4656 -0.6930 1.1992 18 8 4.0754 -0.0147 0.3901 19 8 4.0752 -1.3718 2.0080 20 6 1.4563 0.0181 2.4299 21 6 1.4168 1.3995 2.4620 22 6 0.9568 2.0522 3.5899 23 6 0.5350 1.3219 4.6880 24 9 0.0847 1.9588 5.7911 25 6 0.5751 -0.0617 4.6548 26 6 1.0313 -0.7123 3.5240 27 1 -0.3634 0.5138 0.8899 28 1 -0.3633 0.5138 -0.8900 29 1 -0.3633 -1.0277 0.0005 30 1 3.0450 -0.7708 -1.1557 31 1 1.5241 -1.6911 -1.2453 32 1 -0.3062 -0.9322 -2.6514 33 1 -0.9574 0.3392 -4.6574 34 1 0.5436 2.0701 -5.5589 35 1 3.3442 1.2636 -2.4451 36 1 1.5953 -1.7201 1.1995 37 1 1.7462 1.9690 1.6054 38 1 0.9264 3.1315 3.6149 39 1 0.2467 -0.6325 5.5108 40 1 1.0623 -1.7915 3.4976 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