Wall clock time and date at job start Mon Jan 13 2020 19:34:05 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 * 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 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 17 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 18 C 1.53885 * 113.58794 * 82.33705 * 18 16 2 20 19 C 1.53249 * 86.88383 * 89.60963 * 19 18 16 21 20 C 1.52467 * 128.58547 * 165.11404 * 20 19 18 22 21 C 1.52459 * 128.58343 * 245.05588 * 20 19 18 23 22 C 1.50697 * 117.51592 * 349.84798 * 22 20 19 24 23 O 1.21926 * 120.00478 * 240.14540 * 23 22 20 25 24 O 1.21926 * 120.00195 * 60.14336 * 23 22 20 26 25 C 1.53247 * 87.69514 * 25.08278 * 20 19 18 27 26 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 28 27 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 29 28 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 30 29 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 31 30 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 32 31 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 33 32 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 34 33 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 35 34 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 36 35 H 1.09000 * 112.83188 * 311.11825 * 18 16 2 37 36 H 1.09004 * 113.64700 * 204.11186 * 19 18 16 38 37 H 1.09004 * 113.64519 * 335.10770 * 19 18 16 39 38 H 1.08999 * 117.51264 * 225.04816 * 21 20 19 40 39 H 1.08997 * 117.51368 * 10.14883 * 21 20 19 41 40 H 1.09005 * 117.51422 * 134.94655 * 22 20 19 42 41 H 1.09000 * 113.65325 * 220.41923 * 26 20 19 43 42 H 1.09001 * 113.64554 * 89.41303 * 26 20 19 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 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 6 0.9153 -2.9119 -1.3972 19 6 2.2585 -3.6378 -1.5291 20 6 2.6701 -4.6996 -2.5429 21 6 3.4011 -3.3549 -2.4980 22 6 3.1388 -2.3822 -3.6188 23 8 3.2435 -2.7451 -4.7780 24 8 2.8220 -1.2322 -3.3663 25 6 2.2990 -3.7107 0.0011 26 1 -0.3633 -0.0001 -1.0277 27 1 -0.3633 -0.8900 0.5139 28 1 -0.3634 0.8900 0.5138 29 1 3.1499 1.1384 -0.5139 30 1 1.6084 2.0284 -0.5139 31 1 0.6226 2.8057 1.5663 32 1 1.0328 3.5163 3.8882 33 1 3.0886 2.8126 5.0461 34 1 4.3222 0.6837 1.5625 35 1 0.6016 -2.5081 0.7570 36 1 0.0560 -3.5822 -1.3787 37 1 0.7943 -2.0855 -2.0977 38 1 3.2016 -5.5744 -2.1682 39 1 1.9996 -4.8804 -3.3829 40 1 4.4134 -3.3452 -2.0938 41 1 3.2872 -3.5248 0.4218 42 1 1.8248 -4.6035 0.4089 RHF calculation, no. of doubly occupied orbitals= 70 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