Wall clock time and date at job start Tue Jan 14 2020 13:58:27 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 1.21914 * 1 3 3 O 1.21925 * 120.00276 * 2 1 4 4 C 1.50708 * 119.99937 * 179.72450 * 2 1 3 5 5 H 1.08996 * 109.46591 * 270.00165 * 4 2 1 6 6 C 1.52999 * 109.47044 * 29.99602 * 4 2 1 7 7 C 1.52997 * 109.47185 * 179.97438 * 6 4 2 8 8 C 1.52999 * 109.47342 * 300.00817 * 7 6 4 9 9 H 1.08994 * 109.47050 * 180.02562 * 8 7 6 10 10 N 1.46503 * 109.46712 * 299.99617 * 8 7 6 11 11 C 1.34783 * 119.99949 * 205.00347 * 10 8 7 12 12 O 1.21587 * 119.99510 * 359.97438 * 11 10 8 13 13 N 1.34768 * 120.00058 * 180.02562 * 11 10 8 14 14 C 1.39940 * 120.00163 * 175.36243 * 13 11 10 15 15 C 1.38850 * 120.06806 * 35.34415 * 14 13 11 16 16 C 1.38138 * 119.93076 * 179.97438 * 15 14 13 17 17 C 1.38258 * 120.06890 * 0.02562 * 16 15 14 18 18 C 1.38305 * 120.14055 * 0.02562 * 17 16 15 19 Xx 1.81008 * 119.96576 * 179.97438 * 18 17 16 20 19 F 8.83840 * 118.66442 * 276.79510 * 10 1 2 21 20 F 1.61008 * 89.99696 * 314.99806 * 19 18 17 22 21 F 1.60997 * 89.99845 * 134.99762 * 19 18 17 23 22 F 1.60996 * 89.99931 * 44.99581 * 19 18 17 24 23 F 1.61002 * 89.99853 * 224.99980 * 19 18 17 25 24 C 1.38094 * 120.07236 * 359.69699 * 18 17 16 26 25 C 1.52993 * 109.47373 * 59.99305 * 8 7 6 27 26 C 1.52991 * 109.47736 * 300.00455 * 26 8 7 28 27 H 1.09001 * 109.47562 * 300.00799 * 6 4 2 29 28 H 1.09010 * 109.46889 * 60.00233 * 6 4 2 30 29 H 1.08999 * 109.46801 * 60.00887 * 7 6 4 31 30 H 1.09002 * 109.47005 * 179.97438 * 7 6 4 32 31 H 0.96999 * 120.00091 * 25.00107 * 10 8 7 33 32 H 0.97006 * 120.00260 * 355.35550 * 13 11 10 34 33 H 1.08000 * 120.03317 * 359.94883 * 15 14 13 35 34 H 1.08001 * 119.96742 * 179.97438 * 16 15 14 36 35 H 1.08002 * 119.93065 * 179.97438 * 17 16 15 37 36 H 1.07998 * 120.03777 * 180.02562 * 25 18 17 38 37 H 1.09001 * 109.46806 * 60.00542 * 26 8 7 39 38 H 1.09001 * 109.47288 * 179.97438 * 26 8 7 40 39 H 1.09001 * 109.47044 * 299.99941 * 27 26 8 41 40 H 1.08997 * 109.47665 * 180.02562 * 27 26 8 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3052 0.0063 5 1 2.1542 -1.6148 1.0354 6 6 1.1457 -2.3749 -0.7097 7 6 1.9109 -3.6997 -0.7040 8 6 3.2476 -3.5199 -1.4263 9 1 3.7925 -4.4638 -1.4226 10 7 3.0029 -3.1034 -2.8094 11 6 3.9209 -3.3590 -3.7627 12 8 4.9522 -3.9349 -3.4745 13 7 3.6961 -2.9754 -5.0349 14 6 4.6887 -3.1532 -6.0051 15 6 5.5177 -4.2661 -5.9565 16 6 6.4962 -4.4390 -6.9160 17 6 6.6510 -3.5053 -7.9238 18 6 5.8275 -2.3952 -7.9745 19 9 6.2197 -0.0925 -10.4713 20 9 7.6297 -1.2111 -9.0784 21 9 4.4399 -1.1396 -9.5127 22 9 6.1550 -2.3642 -10.3745 23 9 5.9146 0.0136 -8.2165 24 6 4.8437 -2.2194 -7.0215 25 6 4.0744 -2.4501 -0.7103 26 6 3.3093 -1.1253 -0.7161 27 1 0.1933 -2.5027 -0.1954 28 1 0.9640 -2.0652 -1.7390 29 1 2.0929 -4.0097 0.3251 30 1 1.3216 -4.4620 -1.2137 31 1 2.1803 -2.6436 -3.0392 32 1 2.8461 -2.5761 -5.2781 33 1 5.3978 -4.9954 -5.1690 34 1 7.1416 -5.3042 -6.8785 35 1 7.4170 -3.6425 -8.6726 36 1 4.2007 -1.3526 -7.0618 37 1 4.2565 -2.7601 0.3187 38 1 5.0269 -2.3223 -1.2247 39 1 3.1273 -0.8154 -1.7452 40 1 3.8986 -0.3631 -0.2064 RHF calculation, no. of doubly occupied orbitals= 68 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