Wall clock time and date at job start Tue Jan 14 2020 13:02:10 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 C 1.52999 * 109.47044 * 29.99602 * 4 2 1 6 6 C 1.52997 * 109.47185 * 179.97438 * 5 4 2 7 7 C 1.52999 * 109.47342 * 300.00817 * 6 5 4 8 8 N 1.46503 * 109.46712 * 299.99617 * 7 6 5 9 9 C 1.34783 * 119.99949 * 205.00347 * 8 7 6 10 10 O 1.21587 * 119.99510 * 359.97438 * 9 8 7 11 11 N 1.34768 * 120.00058 * 180.02562 * 9 8 7 12 12 C 1.39940 * 120.00163 * 175.36243 * 11 9 8 13 13 C 1.38850 * 120.06806 * 35.34415 * 12 11 9 14 14 C 1.38138 * 119.93076 * 179.97438 * 13 12 11 15 15 C 1.38258 * 120.06890 * 0.02562 * 14 13 12 16 16 C 1.38305 * 120.14055 * 0.02562 * 15 14 13 17 Xx 1.81008 * 119.96576 * 179.97438 * 16 15 14 18 17 F 8.83840 * 118.66442 * 276.79510 * 8 1 2 19 18 F 1.61008 * 89.99696 * 314.99806 * 17 16 15 20 19 F 1.60997 * 89.99845 * 134.99762 * 17 16 15 21 20 F 1.60996 * 89.99931 * 44.99581 * 17 16 15 22 21 F 1.61002 * 89.99853 * 224.99980 * 17 16 15 23 22 C 1.38094 * 120.07236 * 359.69699 * 16 15 14 24 23 C 1.52993 * 109.47373 * 59.99305 * 7 6 5 25 24 C 1.52991 * 109.47736 * 300.00455 * 24 7 6 26 25 H 1.08996 * 109.46591 * 270.00165 * 4 2 1 27 26 H 1.09001 * 109.47562 * 300.00799 * 5 4 2 28 27 H 1.09010 * 109.46889 * 60.00233 * 5 4 2 29 28 H 1.08999 * 109.46801 * 60.00887 * 6 5 4 30 29 H 1.09002 * 109.47005 * 179.97438 * 6 5 4 31 30 H 1.08994 * 109.47050 * 180.02562 * 7 6 5 32 31 H 0.96999 * 120.00091 * 25.00107 * 8 7 6 33 32 H 0.97006 * 120.00260 * 355.35550 * 11 9 8 34 33 H 1.08000 * 120.03317 * 359.94883 * 13 12 11 35 34 H 1.08001 * 119.96742 * 179.97438 * 14 13 12 36 35 H 1.08002 * 119.93065 * 179.97438 * 15 14 13 37 36 H 1.07998 * 120.03777 * 180.02562 * 23 16 15 38 37 H 1.09001 * 109.46806 * 60.00542 * 24 7 6 39 38 H 1.09001 * 109.47288 * 179.97438 * 24 7 6 40 39 H 1.09001 * 109.47044 * 299.99941 * 25 24 7 41 40 H 1.08997 * 109.47665 * 180.02562 * 25 24 7 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 6 1.1457 -2.3749 -0.7097 6 6 1.9109 -3.6997 -0.7040 7 6 3.2476 -3.5199 -1.4263 8 7 3.0029 -3.1034 -2.8094 9 6 3.9209 -3.3590 -3.7627 10 8 4.9522 -3.9349 -3.4745 11 7 3.6961 -2.9754 -5.0349 12 6 4.6887 -3.1532 -6.0051 13 6 5.5177 -4.2661 -5.9565 14 6 6.4962 -4.4390 -6.9160 15 6 6.6510 -3.5053 -7.9238 16 6 5.8275 -2.3952 -7.9745 17 9 6.2197 -0.0925 -10.4713 18 9 7.6297 -1.2111 -9.0784 19 9 4.4399 -1.1396 -9.5127 20 9 6.1550 -2.3642 -10.3745 21 9 5.9146 0.0136 -8.2165 22 6 4.8437 -2.2194 -7.0215 23 6 4.0744 -2.4501 -0.7103 24 6 3.3093 -1.1253 -0.7161 25 1 2.1542 -1.6148 1.0354 26 1 0.1933 -2.5027 -0.1954 27 1 0.9640 -2.0652 -1.7390 28 1 2.0929 -4.0097 0.3251 29 1 1.3216 -4.4620 -1.2137 30 1 3.7925 -4.4638 -1.4226 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