Wall clock time and date at job start Mon Jan 13 2020 18:13:34 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 O 2 2 C 1.21921 * 1 3 3 O 1.21919 * 120.00146 * 2 1 4 4 C 1.50704 * 119.99705 * 179.72440 * 2 1 3 5 5 C 1.52991 * 109.47397 * 0.02562 * 4 2 1 6 6 C 1.53001 * 109.47017 * 180.02562 * 5 4 2 7 7 C 1.53005 * 109.46983 * 180.02562 * 6 5 4 8 8 C 1.53001 * 109.46983 * 180.02562 * 7 6 5 9 9 C 1.50702 * 109.46977 * 180.02562 * 8 7 6 10 10 O 1.21284 * 120.00229 * 359.97438 * 9 8 7 11 11 N 1.34778 * 120.00080 * 180.02562 * 9 8 7 12 12 C 1.39924 * 120.00077 * 175.35953 * 11 9 8 13 13 C 1.38847 * 120.07117 * 35.33228 * 12 11 9 14 14 C 1.38131 * 119.93064 * 180.02562 * 13 12 11 15 15 C 1.38265 * 120.06947 * 0.02562 * 14 13 12 16 16 C 1.38301 * 120.14118 * 0.02562 * 15 14 13 17 Xx 1.81000 * 119.96710 * 179.97438 * 16 15 14 18 17 F 8.96548 * 153.08768 * 139.69891 * 8 1 2 19 18 F 1.61000 * 90.00065 * 314.99954 * 17 16 15 20 19 F 1.61000 * 89.99935 * 134.99954 * 17 16 15 21 20 F 1.61003 * 89.99713 * 45.00084 * 17 16 15 22 21 F 1.60996 * 90.00109 * 224.99923 * 17 16 15 23 22 C 1.38100 * 120.07047 * 359.67725 * 16 15 14 24 23 H 1.09002 * 109.46902 * 120.00381 * 4 2 1 25 24 H 1.09001 * 109.47036 * 239.99758 * 4 2 1 26 25 H 1.09002 * 109.47203 * 299.99948 * 5 4 2 27 26 H 1.09001 * 109.47428 * 59.99750 * 5 4 2 28 27 H 1.08996 * 109.46903 * 299.99578 * 6 5 4 29 28 H 1.08995 * 109.47559 * 60.00267 * 6 5 4 30 29 H 1.09002 * 109.47217 * 299.99909 * 7 6 5 31 30 H 1.09009 * 109.47295 * 60.00016 * 7 6 5 32 31 H 1.08996 * 109.46903 * 299.99574 * 8 7 6 33 32 H 1.08995 * 109.47084 * 60.00027 * 8 7 6 34 33 H 0.97004 * 119.99411 * 355.35421 * 11 9 8 35 34 H 1.07998 * 120.03588 * 359.97438 * 13 12 11 36 35 H 1.08001 * 119.96917 * 179.97438 * 14 13 12 37 36 H 1.07993 * 119.93037 * 179.97438 * 15 14 13 38 37 H 1.07993 * 120.03569 * 179.97438 * 23 16 15 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 1.8288 1.0558 0.0000 4 6 1.9727 -1.3052 0.0063 5 6 0.9785 -2.4680 0.0112 6 6 1.7435 -3.7930 0.0182 7 6 0.7492 -4.9559 0.0225 8 6 1.5142 -6.2809 0.0302 9 6 0.5349 -7.4264 0.0338 10 8 -0.6575 -7.2048 0.0310 11 7 0.9841 -8.6971 0.0412 12 6 0.0784 -9.7588 0.1425 13 6 -1.1671 -9.6711 -0.4648 14 6 -2.0592 -10.7208 -0.3625 15 6 -1.7132 -11.8576 0.3444 16 6 -0.4738 -11.9475 0.9514 17 9 0.3792 -14.7654 2.6958 18 9 -1.4725 -13.4336 2.5832 19 9 1.4204 -13.4417 1.1692 20 9 -0.6101 -14.3515 0.6863 21 9 0.5581 -12.5238 3.0660 22 6 0.4249 -10.9041 0.8476 23 1 2.5994 -1.3671 -0.8834 24 1 2.5993 -1.3586 0.8965 25 1 0.3515 -2.4062 0.9007 26 1 0.3521 -2.4144 -0.8792 27 1 2.3707 -3.8551 -0.8710 28 1 2.3695 -3.8465 0.9089 29 1 0.1216 -4.8941 0.9116 30 1 0.1235 -4.9024 -0.8685 31 1 2.1421 -6.3431 -0.8586 32 1 2.1396 -6.3342 0.9213 33 1 1.9354 -8.8755 -0.0239 34 1 -1.4384 -8.7829 -1.0161 35 1 -3.0283 -10.6531 -0.8343 36 1 -2.4126 -12.6767 0.4233 37 1 1.3924 -10.9748 1.3222 RHF calculation, no. of doubly occupied orbitals= 63 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